N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine

C18H18ClNS — CID 65026043

IUPACN-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine
SMILESClCC(Cc1ccccc1)NCc1csc2ccccc12
InChIInChI=1S/C18H18ClNS/c19-11-16(10-14-6-2-1-3-7-14)20-12-15-13-21-18-9-5-4-8-17(15)18/h1-9,13,16,20H,10-12H2
InChIKeySRAPRVQEBSTHID-UHFFFAOYSA-N
MW315.87 g/mol
LogP4.84
Rot. Bonds6

About N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine

N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine (PubChem CID 65026043) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine
PubChem CID65026043
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine
SMILESClCC(Cc1ccccc1)NCc1csc2ccccc12
InChIInChI=1S/C18H18ClNS/c19-11-16(10-14-6-2-1-3-7-14)20-12-15-13-21-18-9-5-4-8-17(15)18/h1-9,13,16,20H,10-12H2
InChIKeySRAPRVQEBSTHID-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine
CID 114210220
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65026156
N-(1-benzothiophen-3-ylmethyl)hexan-3-amine
CID 62698113
3-(2-methyl-3-phenylpropyl)-1-benzothiophene
CID 4715035
3-(3-chloro-2-phenylpropyl)-1-benzothiophene
CID 66033225
1-chloro-N-[(2-methoxyphenyl)methyl]-3-phenylpropan-2-amine
CID 65025474
2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
CID 62698115
3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol
CID 111449640
N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
CID 65026198
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine (CID 65026043) is N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine is ClCC(Cc1ccccc1)NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine?
The InChIKey is SRAPRVQEBSTHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNS/c19-11-16(10-14-6-2-1-3-7-14)20-12-15-13-21-18-9-5-4-8-17(15)18/h1-9,13,16,20H,10-12H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine?
N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine has a molecular weight of 315.87 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine is sourced from PubChem (CID 65026043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).