1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine

C79H88N12O6S — CID 159617993

IUPAC1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine
SMILESNCc1ccc2[nH]ccc2c1.NCc1ccc2c(c1)CCO2.NCc1ccc2c(c1)OCCO2.NCc1ccc2ncccc2c1.NCc1ccc2occc2c1.NCc1ccc2sccc2c1.NCc1cccc2[nH]ccc12.NCc1cccc2c1OCO2.NCc1ccccc1
InChIInChI=1S/C10H10N2.2C9H10N2.C9H11NO2.C9H11NO.C9H9NO.C9H9NS.C8H9NO2.C7H9N/c11-7-8-3-4-10-9(6-8)2-1-5-12-10;10-6-7-1-2-9-8(5-7)3-4-11-9;10-6-7-2-1-3-9-8(7)4-5-11-9;10-6-7-1-2-8-9(5-7)12-4-3-11-8;3*10-6-7-1-2-9-8(5-7)3-4-11-9;9-4-6-2-1-3-7-8(6)11-5-10-7;8-6-7-4-2-1-3-5-7/h1-6H,7,11H2;2*1-5,11H,6,10H2;1-2,5H,3-4,6,10H2;1-2,5H,3-4,6,10H2;2*1-5H,6,10H2;1-3H,4-5,9H2;1-5H,6,8H2
InChIKeyMNNJGXIOKYYHAP-UHFFFAOYSA-N
MW1333.72 g/mol
LogP13.21
Rot. Bonds9

About 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine

1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine (PubChem CID 159617993) has the molecular formula C79H88N12O6S and a molecular weight of 1333.72 g/mol. Its IUPAC name is 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine.

Molecular Properties

Compound Name1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine
PubChem CID159617993
Molecular FormulaC79H88N12O6S
Molecular Weight1333.72 g/mol
Exact Mass1332.67
IUPAC Name1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine
SMILESNCc1ccc2[nH]ccc2c1.NCc1ccc2c(c1)CCO2.NCc1ccc2c(c1)OCCO2.NCc1ccc2ncccc2c1.NCc1ccc2occc2c1.NCc1ccc2sccc2c1.NCc1cccc2[nH]ccc12.NCc1cccc2c1OCO2.NCc1ccccc1
InChIInChI=1S/C10H10N2.2C9H10N2.C9H11NO2.C9H11NO.C9H9NO.C9H9NS.C8H9NO2.C7H9N/c11-7-8-3-4-10-9(6-8)2-1-5-12-10;10-6-7-1-2-9-8(5-7)3-4-11-9;10-6-7-2-1-3-9-8(7)4-5-11-9;10-6-7-1-2-8-9(5-7)12-4-3-11-8;3*10-6-7-1-2-9-8(5-7)3-4-11-9;9-4-6-2-1-3-7-8(6)11-5-10-7;8-6-7-4-2-1-3-5-7/h1-6H,7,11H2;2*1-5,11H,6,10H2;1-2,5H,3-4,6,10H2;1-2,5H,3-4,6,10H2;2*1-5H,6,10H2;1-3H,4-5,9H2;1-5H,6,8H2
InChIKeyMNNJGXIOKYYHAP-UHFFFAOYSA-N
XLogP13.21
TPSA337.94 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001333.72
LogP ≤ 513.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
CID 158087539
4-tert-butyl-1,3-benzodioxole;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-5-fluoro-1-benzofuran;7-tert-butyl-1H-indole;2-tert-butyl-5-methylfuran;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;4-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole;2-tert-butyl-5-(trifluoromethyl)furan;4-tert-butyl-2-(trifluoromethyl)thiophene
CID 159644134
1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;2,3-dihydro-1H-inden-5-ylmethanamine;(2,3-dimethylphenyl)methanamine;(2,6-dimethylphenyl)methanamine;(3,4-dimethylphenyl)methanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;(2-methoxy-6-methylphenyl)methanamine;(3-methoxy-5-methylphenyl)methanamine;(4-methylsulfonylphenyl)methanamine;[2-methyl-3-(trifluoromethyl)phenyl]methanamine;[4-methyl-3-(trifluoromethyl)phenyl]methanamine;naphthalen-2-ylmethanamine
CID 161881455
1-tert-butyl-4-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-6-propan-2-ylindazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(oxan-2-yl)-4-propan-2-ylpyrazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 164988231
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
3-[2-(1,2-Dihydropyridin-6-yl)phenyl]-9-phenyl-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 118438845
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
1-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-(2,3-dihydroindol-1-yl)-4-(1H-indol-2-yl)-6-quinolin-2-ylphenyl]isoquinoline
CID 140981088
2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole
CID 141073691
1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline
CID 141099120
1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline
CID 141220279
3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(3H-indol-2-yl)-6-(2H-isoindol-1-yl)quinoline
CID 141304959

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine?
The IUPAC name of 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine (CID 159617993) is 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine.
What is the SMILES notation for 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine?
The canonical SMILES for 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine is NCc1ccc2[nH]ccc2c1.NCc1ccc2c(c1)CCO2.NCc1ccc2c(c1)OCCO2.NCc1ccc2ncccc2c1.NCc1ccc2occc2c1.NCc1ccc2sccc2c1.NCc1cccc2[nH]ccc12.NCc1cccc2c1OCO2.NCc1ccccc1.
What is the InChIKey of 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine?
The InChIKey is MNNJGXIOKYYHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.2C9H10N2.C9H11NO2.C9H11NO.C9H9NO.C9H9NS.C8H9NO2.C7H9N/c11-7-8-3-4-10-9(6-8)2-1-5-12-10;10-6-7-1-2-9-8(5-7)3-4-11-9;10-6-7-2-1-3-9-8(7)4-5-11-9;10-6-7-1-2-8-9(5-7)12-4-3-11-8;3*10-6-7-1-2-9-8(5-7)3-4-11-9;9-4-6-2-1-3-7-8(6)11-5-10-7;8-6-7-4-2-1-3-5-7/h1-6H,7,11H2;2*1-5,11H,6,10H2;1-2,5H,3-4,6,10H2;1-2,5H,3-4,6,10H2;2*1-5H,6,10H2;1-3H,4-5,9H2;1-5H,6,8H2.
What are the key properties of 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine?
1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine has a molecular weight of 1333.72 g/mol, XLogP of 13.21, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine is sourced from PubChem (CID 159617993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).