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

C13H20BrNO — CID 115556816

IUPAC(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
SMILESCc1ccc(CN[C@H](CO)C(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-9(2)13(8-16)15-7-11-5-4-10(3)6-12(11)14/h4-6,9,13,15-16H,7-8H2,1-3H3/t13-/m1/s1
InChIKeyBLVVZHKZULGTKD-CYBMUJFWSA-N
MW286.21 g/mol
LogP2.86
Rot. Bonds5

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

(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 115556816) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID115556816
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
SMILESCc1ccc(CN[C@H](CO)C(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-9(2)13(8-16)15-7-11-5-4-10(3)6-12(11)14/h4-6,9,13,15-16H,7-8H2,1-3H3/t13-/m1/s1
InChIKeyBLVVZHKZULGTKD-CYBMUJFWSA-N
XLogP2.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2-bromo-4-methylphenyl)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

2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 114986509
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254885
2-[(2-bromo-4-methylphenyl)methylamino]-N-ethylpropanamide
CID 115556585
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
CID 79254797
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79250467
2-[(2,4-dibromophenyl)methylamino]propan-1-ol
CID 107938737
3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol
CID 115866691
2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 115556733
N-[(2-bromo-4-methylphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 115556557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol (CID 115556816) is (2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol is Cc1ccc(CN[C@H](CO)C(C)C)c(Br)c1.
What is the InChIKey of (2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is BLVVZHKZULGTKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-9(2)13(8-16)15-7-11-5-4-10(3)6-12(11)14/h4-6,9,13,15-16H,7-8H2,1-3H3/t13-/m1/s1.
What are the key properties of (2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 286.21 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 115556816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).