1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine

C24H22N4O2 — CID 124811710

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine
SMILESc1ccc(Cn2nc(CNCc3ccc4c(c3)OCO4)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H22N4O2/c1-3-7-18(8-4-1)16-28-26-21(24(27-28)20-9-5-2-6-10-20)15-25-14-19-11-12-22-23(13-19)30-17-29-22/h1-13,25H,14-17H2
InChIKeyOLHSJZVFSHHROO-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.01
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine (PubChem CID 124811710) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine
PubChem CID124811710
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine
SMILESc1ccc(Cn2nc(CNCc3ccc4c(c3)OCO4)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H22N4O2/c1-3-7-18(8-4-1)16-28-26-21(24(27-28)20-9-5-2-6-10-20)15-25-14-19-11-12-22-23(13-19)30-17-29-22/h1-13,25H,14-17H2
InChIKeyOLHSJZVFSHHROO-UHFFFAOYSA-N
XLogP4.01
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
1-(1,3-benzodioxol-5-yl)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]methanamine
CID 51203393
N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
CID 124815871
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine
CID 17157847
N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 124814533
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 175520368
1-(1,3-benzodioxol-5-yl)-N-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]methanamine
CID 46014698
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
CID 42345419
(1R)-2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]-1-phenylethanol
CID 124785919
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine (CID 124811710) is 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine is c1ccc(Cn2nc(CNCc3ccc4c(c3)OCO4)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine?
The InChIKey is OLHSJZVFSHHROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-3-7-18(8-4-1)16-28-26-21(24(27-28)20-9-5-2-6-10-20)15-25-14-19-11-12-22-23(13-19)30-17-29-22/h1-13,25H,14-17H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine has a molecular weight of 398.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 124811710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).