3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine

C13H18ClNS — CID 79226615

IUPAC3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
SMILESCC(Cl)CCNCC1CSc2ccccc21
InChIInChI=1S/C13H18ClNS/c1-10(14)6-7-15-8-11-9-16-13-5-3-2-4-12(11)13/h2-5,10-11,15H,6-9H2,1H3
InChIKeyKGEVCVIDJUJNLO-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.48
Rot. Bonds5

About 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine

3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine (PubChem CID 79226615) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
PubChem CID79226615
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
SMILESCC(Cl)CCNCC1CSc2ccccc21
InChIInChI=1S/C13H18ClNS/c1-10(14)6-7-15-8-11-9-16-13-5-3-2-4-12(11)13/h2-5,10-11,15H,6-9H2,1H3
InChIKeyKGEVCVIDJUJNLO-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
CID 113287462
3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
CID 79221601
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
CID 79220922
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-phenylpropan-1-amine
CID 104591357
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine
CID 79226059
2-cyclobutyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 113478802
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 79227088
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,2-difluoroethanamine
CID 115406592
N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
CID 79221235

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine?
The IUPAC name of 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine (CID 79226615) is 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine?
The canonical SMILES for 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine is CC(Cl)CCNCC1CSc2ccccc21.
What is the InChIKey of 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine?
The InChIKey is KGEVCVIDJUJNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-10(14)6-7-15-8-11-9-16-13-5-3-2-4-12(11)13/h2-5,10-11,15H,6-9H2,1H3.
What are the key properties of 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine?
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine has a molecular weight of 255.81 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 79226615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).