3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol

C12H14ClNOS — CID 60662747

IUPAC3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
SMILESOCCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C12H14ClNOS/c13-12-9-4-1-2-5-10(9)16-11(12)8-14-6-3-7-15/h1-2,4-5,14-15H,3,6-8H2
InChIKeyDPMUXGAZIPJDMN-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.03
Rot. Bonds5

About 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol

3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol (PubChem CID 60662747) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
PubChem CID60662747
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
SMILESOCCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C12H14ClNOS/c13-12-9-4-1-2-5-10(9)16-11(12)8-14-6-3-7-15/h1-2,4-5,14-15H,3,6-8H2
InChIKeyDPMUXGAZIPJDMN-UHFFFAOYSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol?
The IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol (CID 60662747) is 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol is OCCCNCc1sc2ccccc2c1Cl.
What is the InChIKey of 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol?
The InChIKey is DPMUXGAZIPJDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c13-12-9-4-1-2-5-10(9)16-11(12)8-14-6-3-7-15/h1-2,4-5,14-15H,3,6-8H2.
What are the key properties of 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol?
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol has a molecular weight of 255.77 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol is sourced from PubChem (CID 60662747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).