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

C9H13BrClNO — CID 2960455

IUPAC2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cccc(Br)c1
InChIInChI=1S/C9H12BrNO.ClH/c10-9-3-1-2-8(6-9)7-11-4-5-12;/h1-3,6,11-12H,4-5,7H2;1H
InChIKeyVKKKSWADFKXSBB-UHFFFAOYSA-N
MW266.57 g/mol
LogP1.95
Rot. Bonds4

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

2-[(3-bromophenyl)methylamino]ethanol;hydrochloride (PubChem CID 2960455) has the molecular formula C9H13BrClNO and a molecular weight of 266.57 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
PubChem CID2960455
Molecular FormulaC9H13BrClNO
Molecular Weight266.57 g/mol
Exact Mass264.99
IUPAC Name2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cccc(Br)c1
InChIInChI=1S/C9H12BrNO.ClH/c10-9-3-1-2-8(6-9)7-11-4-5-12;/h1-3,6,11-12H,4-5,7H2;1H
InChIKeyVKKKSWADFKXSBB-UHFFFAOYSA-N
XLogP1.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.57
LogP ≤ 51.95
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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Related Compounds

2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211575
1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 59050729
2-[(4-bromophenyl)methylamino]ethanol;hydrochloride
CID 2950588
N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215009
2-[(3-fluorophenyl)methylamino]ethanol
CID 10866749
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol
CID 103859555
N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214537
2-[2-[(4-bromophenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17294481
2-[(3,4-dibromophenyl)methylamino]ethanol
CID 75525100

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(3-bromophenyl)methylamino]ethanol;hydrochloride (CID 2960455) is 2-[(3-bromophenyl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(3-bromophenyl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(3-bromophenyl)methylamino]ethanol;hydrochloride is Cl.OCCNCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylamino]ethanol;hydrochloride?
The InChIKey is VKKKSWADFKXSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO.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-bromophenyl)methylamino]ethanol;hydrochloride?
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride has a molecular weight of 266.57 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 2960455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).