2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine

C18H20ClNS — CID 79433944

IUPAC2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
SMILESCNCC(CC1Cc2ccccc2S1)c1cccc(Cl)c1
InChIInChI=1S/C18H20ClNS/c1-20-12-15(13-6-4-7-16(19)9-13)11-17-10-14-5-2-3-8-18(14)21-17/h2-9,15,17,20H,10-12H2,1H3
InChIKeyQRXNXQRCMQONJW-UHFFFAOYSA-N
MW317.89 g/mol
LogP4.75
Rot. Bonds5

About 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine

2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine (PubChem CID 79433944) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
PubChem CID79433944
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC Name2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
SMILESCNCC(CC1Cc2ccccc2S1)c1cccc(Cl)c1
InChIInChI=1S/C18H20ClNS/c1-20-12-15(13-6-4-7-16(19)9-13)11-17-10-14-5-2-3-8-18(14)21-17/h2-9,15,17,20H,10-12H2,1H3
InChIKeyQRXNXQRCMQONJW-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 79430861
2-(4-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 79433827
4-(2,3-dihydro-1-benzothiophen-2-yl)-N,2,3-trimethylbutan-1-amine
CID 81016217
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,4-dimethylpentan-1-amine
CID 79227512
2-(3-chlorophenyl)-N-methyl-3-(oxan-4-yl)propan-1-amine
CID 79442884
N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 79319960
2-(3-chlorophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 79443477
2-(3-chlorophenyl)-3-(2-fluorophenyl)-N-methylpropan-1-amine
CID 79443251
2-(4-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)propan-1-ol
CID 79438467
2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79438075
(1R)-1-(4-chlorophenyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)ethanamine
CID 81353201
3-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2-methylphenyl)propan-1-ol
CID 79421193

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The IUPAC name of 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine (CID 79433944) is 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine is CNCC(CC1Cc2ccccc2S1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The InChIKey is QRXNXQRCMQONJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-20-12-15(13-6-4-7-16(19)9-13)11-17-10-14-5-2-3-8-18(14)21-17/h2-9,15,17,20H,10-12H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine has a molecular weight of 317.89 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 79433944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).