N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine

C18H20ClNS — CID 105076227

IUPACN-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1)C1Cc2ccccc2S1
InChIInChI=1S/C18H20ClNS/c1-2-11-20-18(13-7-9-15(19)10-8-13)17-12-14-5-3-4-6-16(14)21-17/h3-10,17-18,20H,2,11-12H2,1H3
InChIKeyIVLXMIFNBAXFED-UHFFFAOYSA-N
MW317.89 g/mol
LogP5.10
Rot. Bonds5

About N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine

N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine (PubChem CID 105076227) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine
PubChem CID105076227
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC NameN-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1)C1Cc2ccccc2S1
InChIInChI=1S/C18H20ClNS/c1-2-11-20-18(13-7-9-15(19)10-8-13)17-12-14-5-3-4-6-16(14)21-17/h3-10,17-18,20H,2,11-12H2,1H3
InChIKeyIVLXMIFNBAXFED-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.89
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2,3-dihydro-1-benzothiophen-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 105090537
N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluorophenyl)methyl]propan-1-amine
CID 105092704
N-[2,3-dihydro-1-benzothiophen-2-yl-(4-fluorophenyl)methyl]ethanamine
CID 105088110
N-[2,3-dihydro-1-benzothiophen-2-yl-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102840468
N-[2,3-dihydro-1-benzothiophen-2-yl-(3,4-dimethylphenyl)methyl]ethanamine
CID 105140323
N-[2,3-dihydro-1-benzothiophen-2-yl(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
CID 105179214
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 105170454
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methyl-N-propylpentan-1-amine
CID 105126777
N-[1-(2,3-dihydro-1-benzothiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 105165036
1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methyl-N-propylpentan-1-amine
CID 105138314
N-[1-(2,3-dihydro-1-benzothiophen-2-yl)-2-pyridin-4-ylethyl]propan-1-amine
CID 105160573
(1R)-1-(4-chlorophenyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)ethanamine
CID 81353201

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine (CID 105076227) is N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)cc1)C1Cc2ccccc2S1.
What is the InChIKey of N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is IVLXMIFNBAXFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-2-11-20-18(13-7-9-15(19)10-8-13)17-12-14-5-3-4-6-16(14)21-17/h3-10,17-18,20H,2,11-12H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine?
N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 317.89 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105076227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).