1,3-diamino-1-(2-bromophenyl)propan-2-ol

C9H13BrN2O — CID 116942608

IUPAC1,3-diamino-1-(2-bromophenyl)propan-2-ol
SMILESNCC(O)C(N)c1ccccc1Br
InChIInChI=1S/C9H13BrN2O/c10-7-4-2-1-3-6(7)9(12)8(13)5-11/h1-4,8-9,13H,5,11-12H2
InChIKeyIZFKOHRMMDPUBL-UHFFFAOYSA-N
MW245.12 g/mol
LogP0.77
Rot. Bonds3

About 1,3-diamino-1-(2-bromophenyl)propan-2-ol

1,3-diamino-1-(2-bromophenyl)propan-2-ol (PubChem CID 116942608) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 1,3-diamino-1-(2-bromophenyl)propan-2-ol.

Molecular Properties

Compound Name1,3-diamino-1-(2-bromophenyl)propan-2-ol
PubChem CID116942608
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name1,3-diamino-1-(2-bromophenyl)propan-2-ol
SMILESNCC(O)C(N)c1ccccc1Br
InChIInChI=1S/C9H13BrN2O/c10-7-4-2-1-3-6(7)9(12)8(13)5-11/h1-4,8-9,13H,5,11-12H2
InChIKeyIZFKOHRMMDPUBL-UHFFFAOYSA-N
XLogP0.77
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(2-bromophenyl)propan-2-ol
CID 131030004
3-amino-1-(2-bromophenyl)-2-methylpropan-1-ol
CID 60733986
(2-bromophenyl)methanediamine
CID 22286781
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
(1R)-2-amino-1-(2,3-dibromophenyl)ethanol
CID 54407818
(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol
CID 130785366
3-amino-1-(2-bromophenyl)-2-(2-chlorophenyl)propan-1-ol
CID 65184614
4-amino-3-(2-bromophenyl)-1-cyclobutylbutan-2-ol
CID 103167225
3-amino-2-(2-bromophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)propan-1-ol
CID 66478493
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
1-(2,3-dibromophenyl)ethane-1,2-diamine
CID 130043520

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(2-bromophenyl)propan-2-ol?
The IUPAC name of 1,3-diamino-1-(2-bromophenyl)propan-2-ol (CID 116942608) is 1,3-diamino-1-(2-bromophenyl)propan-2-ol.
What is the SMILES notation for 1,3-diamino-1-(2-bromophenyl)propan-2-ol?
The canonical SMILES for 1,3-diamino-1-(2-bromophenyl)propan-2-ol is NCC(O)C(N)c1ccccc1Br.
What is the InChIKey of 1,3-diamino-1-(2-bromophenyl)propan-2-ol?
The InChIKey is IZFKOHRMMDPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c10-7-4-2-1-3-6(7)9(12)8(13)5-11/h1-4,8-9,13H,5,11-12H2.
What are the key properties of 1,3-diamino-1-(2-bromophenyl)propan-2-ol?
1,3-diamino-1-(2-bromophenyl)propan-2-ol has a molecular weight of 245.12 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(2-bromophenyl)propan-2-ol is sourced from PubChem (CID 116942608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).