2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride

C9H13Cl2NO — CID 17293670

IUPAC2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cccc(Cl)c1
InChIInChI=1S/C9H12ClNO.ClH/c10-9-3-1-2-8(6-9)7-11-4-5-12;/h1-3,6,11-12H,4-5,7H2;1H
InChIKeyCCTACKNPKMIDNS-UHFFFAOYSA-N
MW222.11 g/mol
LogP1.84
Rot. Bonds4

About 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride

2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride (PubChem CID 17293670) has the molecular formula C9H13Cl2NO and a molecular weight of 222.11 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride
PubChem CID17293670
Molecular FormulaC9H13Cl2NO
Molecular Weight222.11 g/mol
Exact Mass221.04
IUPAC Name2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cccc(Cl)c1
InChIInChI=1S/C9H12ClNO.ClH/c10-9-3-1-2-8(6-9)7-11-4-5-12;/h1-3,6,11-12H,4-5,7H2;1H
InChIKeyCCTACKNPKMIDNS-UHFFFAOYSA-N
XLogP1.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride (CID 17293670) is 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride is Cl.OCCNCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride?
The InChIKey is CCTACKNPKMIDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO.ClH/c10-9-3-1-2-8(6-9)7-11-4-5-12;/h1-3,6,11-12H,4-5,7H2;1H.
What are the key properties of 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride?
2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride has a molecular weight of 222.11 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 17293670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).