1-amino-3-(2-bromophenyl)propan-1-ol

C9H12BrNO — CID 164517749

IUPAC1-amino-3-(2-bromophenyl)propan-1-ol
SMILESNC(O)CCc1ccccc1Br
InChIInChI=1S/C9H12BrNO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,9,12H,5-6,11H2
InChIKeyYYOBNRSBPNYCKF-UHFFFAOYSA-N
MW230.11 g/mol
LogP1.66
Rot. Bonds3

About 1-amino-3-(2-bromophenyl)propan-1-ol

1-amino-3-(2-bromophenyl)propan-1-ol (PubChem CID 164517749) has the molecular formula C9H12BrNO and a molecular weight of 230.11 g/mol. Its IUPAC name is 1-amino-3-(2-bromophenyl)propan-1-ol.

Molecular Properties

Compound Name1-amino-3-(2-bromophenyl)propan-1-ol
PubChem CID164517749
Molecular FormulaC9H12BrNO
Molecular Weight230.11 g/mol
Exact Mass229.01
IUPAC Name1-amino-3-(2-bromophenyl)propan-1-ol
SMILESNC(O)CCc1ccccc1Br
InChIInChI=1S/C9H12BrNO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,9,12H,5-6,11H2
InChIKeyYYOBNRSBPNYCKF-UHFFFAOYSA-N
XLogP1.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-Bromophenyl)propan-1-ol
CID 10512846
2-Amino-1-(2-bromophenyl)ethan-1-ol
CID 12474014
2-Amino-2-(4-bromophenyl)ethanol
CID 14853193
3-Amino-3-(4-bromophenyl)propan-1-ol
CID 24729692
3-Amino-1-(4-bromophenyl)propan-1-ol
CID 56686930
3-Amino-3-(2-bromophenyl)propan-1-ol
CID 62389008
3-Amino-3-(3-bromo-phenyl)-propan-1-ol
CID 44891234
(2S)-2-amino-2-(3-bromophenyl)ethan-1-ol hydrochloride
CID 68806380
2-Amino-2-(3-bromophenyl)ethan-1-ol hydrochloride
CID 71756516
(2R)-2-amino-2-(3-bromophenyl)ethan-1-ol hydrochloride
CID 74889959
3-Amino-1-(3-bromophenyl)butan-2-ol
CID 82386020
2-Amino-2-(4-bromophenyl)ethan-1-ol hydrochloride
CID 89826381

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-bromophenyl)propan-1-ol?
The IUPAC name of 1-amino-3-(2-bromophenyl)propan-1-ol (CID 164517749) is 1-amino-3-(2-bromophenyl)propan-1-ol.
What is the SMILES notation for 1-amino-3-(2-bromophenyl)propan-1-ol?
The canonical SMILES for 1-amino-3-(2-bromophenyl)propan-1-ol is NC(O)CCc1ccccc1Br.
What is the InChIKey of 1-amino-3-(2-bromophenyl)propan-1-ol?
The InChIKey is YYOBNRSBPNYCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,9,12H,5-6,11H2.
What are the key properties of 1-amino-3-(2-bromophenyl)propan-1-ol?
1-amino-3-(2-bromophenyl)propan-1-ol has a molecular weight of 230.11 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-bromophenyl)propan-1-ol is sourced from PubChem (CID 164517749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).