(2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol

C9H12BrClN2O — CID 130611672

IUPAC(2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol
SMILESC[C@@](N)(CO)c1cc(Cl)c(N)c(Br)c1
InChIInChI=1S/C9H12BrClN2O/c1-9(13,4-14)5-2-6(10)8(12)7(11)3-5/h2-3,14H,4,12-13H2,1H3/t9-/m1/s1
InChIKeyQFDHIGXQBBLRPI-SECBINFHSA-N
MW279.56 g/mol
LogP1.85
Rot. Bonds2

About (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol

(2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol (PubChem CID 130611672) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol
PubChem CID130611672
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name(2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol
SMILESC[C@@](N)(CO)c1cc(Cl)c(N)c(Br)c1
InChIInChI=1S/C9H12BrClN2O/c1-9(13,4-14)5-2-6(10)8(12)7(11)3-5/h2-3,14H,4,12-13H2,1H3/t9-/m1/s1
InChIKeyQFDHIGXQBBLRPI-SECBINFHSA-N
XLogP1.85
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(4-bromo-3-chlorophenyl)propan-1-ol
CID 130721867
2-amino-2-(3-amino-4-bromophenyl)propan-1-ol
CID 130041605
(3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol
CID 131215490
(2R)-2-amino-2-(5,6-dichloro-3-pyridinyl)propan-1-ol
CID 130613594
(2R)-2-amino-2-(2,4,6-trichlorophenyl)propan-1-ol
CID 131218511
(2R)-2-amino-2-(3,5-dimethylphenyl)propan-1-ol
CID 130775708
2,4-dibromo-6-chloroaniline
CID 4295982
2-amino-2-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
CID 54979927
2-bromo-6-chloro-4-propan-2-ylaniline
CID 164890757
(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490
2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol
CID 139533210
acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide
CID 161211234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol?
The IUPAC name of (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol (CID 130611672) is (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol is C[C@@](N)(CO)c1cc(Cl)c(N)c(Br)c1.
What is the InChIKey of (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol?
The InChIKey is QFDHIGXQBBLRPI-SECBINFHSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c1-9(13,4-14)5-2-6(10)8(12)7(11)3-5/h2-3,14H,4,12-13H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol?
(2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol has a molecular weight of 279.56 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4-amino-3-bromo-5-chlorophenyl)propan-1-ol is sourced from PubChem (CID 130611672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).