4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol

C12H18ClNOS — CID 106840669

IUPAC4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
SMILESOCCCCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C12H18ClNOS/c13-12-8-9-10(14-6-1-2-7-15)4-3-5-11(9)16-12/h8,10,14-15H,1-7H2
InChIKeyGCLFLXYXPYRJNE-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.14
Rot. Bonds5

About 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol

4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol (PubChem CID 106840669) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
PubChem CID106840669
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
SMILESOCCCCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C12H18ClNOS/c13-12-8-9-10(14-6-1-2-7-15)4-3-5-11(9)16-12/h8,10,14-15H,1-7H2
InChIKeyGCLFLXYXPYRJNE-UHFFFAOYSA-N
XLogP3.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol 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

5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687043
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol
CID 82689789
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 113287334
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-cyclopropylethanol
CID 82690489
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylethanesulfonamide
CID 114174798
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol?
The IUPAC name of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol (CID 106840669) is 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol.
What is the SMILES notation for 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol?
The canonical SMILES for 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol is OCCCCNC1CCCc2sc(Cl)cc21.
What is the InChIKey of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol?
The InChIKey is GCLFLXYXPYRJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c13-12-8-9-10(14-6-1-2-7-15)4-3-5-11(9)16-12/h8,10,14-15H,1-7H2.
What are the key properties of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol?
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol has a molecular weight of 259.80 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol is sourced from PubChem (CID 106840669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).