N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine

C12H14ClNS — CID 65025851

IUPACN-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
SMILESCC(CCl)NCc1csc2ccccc12
InChIInChI=1S/C12H14ClNS/c1-9(6-13)14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14H,6-7H2,1H3
InChIKeyLDXMHMJNTBEOHI-UHFFFAOYSA-N
MW239.77 g/mol
LogP3.62
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine

N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine (PubChem CID 65025851) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
PubChem CID65025851
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
SMILESCC(CCl)NCc1csc2ccccc12
InChIInChI=1S/C12H14ClNS/c1-9(6-13)14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14H,6-7H2,1H3
InChIKeyLDXMHMJNTBEOHI-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 53.62
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)propan-2-amine
CID 14994410
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944902
N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine
CID 115633123
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 62697930
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-chlorophenyl)ethanamine
CID 81353422
N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine
CID 65026043
(1S)-N-(1-benzothiophen-3-ylmethyl)-1-(3-chlorophenyl)ethanamine
CID 81365962
N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine
CID 114210220
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 78921839
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
N-(1-benzothiophen-3-ylmethyl)hexan-3-amine
CID 62698113

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine (CID 65025851) is N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine is CC(CCl)NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine?
The InChIKey is LDXMHMJNTBEOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-9(6-13)14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14H,6-7H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine?
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine has a molecular weight of 239.77 g/mol, XLogP of 3.62, 4 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-chloropropan-2-amine is sourced from PubChem (CID 65025851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).