1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol

C12H18BrNO2 — CID 82312926

IUPAC1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol
SMILESCC(NCCCO)C(O)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2/c1-9(14-7-2-8-15)12(16)10-3-5-11(13)6-4-10/h3-6,9,12,14-16H,2,7-8H2,1H3
InChIKeyVFHMGRWZWZGRKO-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.84
Rot. Bonds6

About 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol

1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol (PubChem CID 82312926) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol
PubChem CID82312926
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol
SMILESCC(NCCCO)C(O)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2/c1-9(14-7-2-8-15)12(16)10-3-5-11(13)6-4-10/h3-6,9,12,14-16H,2,7-8H2,1H3
InChIKeyVFHMGRWZWZGRKO-UHFFFAOYSA-N
XLogP1.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol
CID 110183946
5-[[(1S)-1-(4-bromophenyl)ethyl]amino]pentan-1-ol
CID 81360207
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313558
1-(4-ethylphenyl)-2-(2-hydroxyethylamino)propan-1-ol
CID 82312644
2-(butylamino)-1-(4-propan-2-yloxyphenyl)propan-1-ol
CID 82314177
2-(3-hydroxypropylamino)-1-(2-methoxy-5-propan-2-ylphenyl)propan-1-ol
CID 82315545
1-(4-bromophenyl)-2-(thiophen-3-ylmethylamino)propan-1-ol
CID 111421817
1-(4-bromophenyl)-2-(pyridin-2-ylmethylamino)propan-1-ol
CID 111421815
2-[3-(diethylamino)propylamino]-1-phenylpropan-1-ol
CID 82312095
2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866
1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol
CID 111421808
1-(4-methylphenyl)-2-(propylamino)propan-1-ol
CID 82312296

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol?
The IUPAC name of 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol (CID 82312926) is 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol?
The canonical SMILES for 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol is CC(NCCCO)C(O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol?
The InChIKey is VFHMGRWZWZGRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(14-7-2-8-15)12(16)10-3-5-11(13)6-4-10/h3-6,9,12,14-16H,2,7-8H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol?
1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol has a molecular weight of 288.19 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol is sourced from PubChem (CID 82312926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).