3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine

C18H29NS — CID 79228809

IUPAC3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(CC1Cc2ccccc2S1)C(C)C
InChIInChI=1S/C18H29NS/c1-5-10-19-14(4)17(13(2)3)12-16-11-15-8-6-7-9-18(15)20-16/h6-9,13-14,16-17,19H,5,10-12H2,1-4H3
InChIKeyBYCJAMXFPJBUDE-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.75
Rot. Bonds7

About 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine

3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine (PubChem CID 79228809) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine
PubChem CID79228809
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(CC1Cc2ccccc2S1)C(C)C
InChIInChI=1S/C18H29NS/c1-5-10-19-14(4)17(13(2)3)12-16-11-15-8-6-7-9-18(15)20-16/h6-9,13-14,16-17,19H,5,10-12H2,1-4H3
InChIKeyBYCJAMXFPJBUDE-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-2-amine
CID 79228415
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-2-amine
CID 79228408
6-(2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethyl-N-propylhexan-3-amine
CID 79206748
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)hexan-2-amine
CID 79223008
4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 79224662
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methylpentan-2-amine
CID 79223273
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-(2,3-dihydro-1-benzothiophen-2-yl)-N,2,3-trimethylbutan-1-amine
CID 81016217
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 105170454
2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene
CID 79224178
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methyl-N-propylpentan-1-amine
CID 105126777

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine (CID 79228809) is 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine is CCCNC(C)C(CC1Cc2ccccc2S1)C(C)C.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine?
The InChIKey is BYCJAMXFPJBUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-5-10-19-14(4)17(13(2)3)12-16-11-15-8-6-7-9-18(15)20-16/h6-9,13-14,16-17,19H,5,10-12H2,1-4H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine?
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine has a molecular weight of 291.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine is sourced from PubChem (CID 79228809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).