(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol

C12H17BrClNO — CID 114986509

IUPAC(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-8(2)12(7-16)15-6-9-3-4-10(13)5-11(9)14/h3-5,8,12,15-16H,6-7H2,1-2H3/t12-/m1/s1
InChIKeyDZBGNPYFOJMQMQ-GFCCVEGCSA-N
MW306.63 g/mol
LogP3.21
Rot. Bonds5

About (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol

(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 114986509) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID114986509
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-8(2)12(7-16)15-6-9-3-4-10(13)5-11(9)14/h3-5,8,12,15-16H,6-7H2,1-2H3/t12-/m1/s1
InChIKeyDZBGNPYFOJMQMQ-GFCCVEGCSA-N
XLogP3.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
3-chloro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 102664727
(2R)-2-[(4-bromo-2-chlorophenyl)methylamino]-2-phenylethanol
CID 103766322
(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104862306
(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
CID 115556816
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
2-[(4-bromo-2-chlorophenyl)methylamino]-N-propylpropanamide
CID 113242861
2-[(4-bromo-2-chlorophenyl)methylamino]ethanol
CID 75355507
3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol
CID 115732589
(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine
CID 104862320
(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 104862327
N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 113242867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol (CID 114986509) is (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCc1ccc(Br)cc1Cl.
What is the InChIKey of (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is DZBGNPYFOJMQMQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-8(2)12(7-16)15-6-9-3-4-10(13)5-11(9)14/h3-5,8,12,15-16H,6-7H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 306.63 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 114986509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).