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

C12H14ClNO2 — CID 82705604

IUPAC3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
SMILESOCCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C12H14ClNO2/c13-12-10(8-14-6-3-7-15)9-4-1-2-5-11(9)16-12/h1-2,4-5,14-15H,3,6-8H2
InChIKeyJBELRBOVZCBGEN-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.56
Rot. Bonds5

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

3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol (PubChem CID 82705604) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
PubChem CID82705604
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
SMILESOCCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C12H14ClNO2/c13-12-10(8-14-6-3-7-15)9-4-1-2-5-11(9)16-12/h1-2,4-5,14-15H,3,6-8H2
InChIKeyJBELRBOVZCBGEN-UHFFFAOYSA-N
XLogP2.56
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.56
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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Related Compounds

2-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethoxy]ethanol
CID 82705701
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 82758766
N-[(2-chloro-1-benzofuran-3-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 82705985
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82704885
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
4-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethyl]phenol
CID 82711814
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopropylethanamine
CID 82705158
6-[(2-methyl-1-benzofuran-3-yl)methylamino]hexan-1-ol
CID 103924069
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine
CID 82705149
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82711815
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol?
The IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol (CID 82705604) is 3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol is OCCCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol?
The InChIKey is JBELRBOVZCBGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-12-10(8-14-6-3-7-15)9-4-1-2-5-11(9)16-12/h1-2,4-5,14-15H,3,6-8H2.
What are the key properties of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol?
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol has a molecular weight of 239.70 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol is sourced from PubChem (CID 82705604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).