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

C12H18BrNO — CID 105026288

IUPAC(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(C)c(Br)c1
InChIInChI=1S/C12H18BrNO/c1-3-11(8-15)14-7-10-5-4-9(2)12(13)6-10/h4-6,11,14-15H,3,7-8H2,1-2H3/t11-/m0/s1
InChIKeyOPLABAVZYQRALN-NSHDSACASA-N
MW272.19 g/mol
LogP2.62
Rot. Bonds5

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

(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol (PubChem CID 105026288) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
PubChem CID105026288
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(C)c(Br)c1
InChIInChI=1S/C12H18BrNO/c1-3-11(8-15)14-7-10-5-4-9(2)12(13)6-10/h4-6,11,14-15H,3,7-8H2,1-2H3/t11-/m0/s1
InChIKeyOPLABAVZYQRALN-NSHDSACASA-N
XLogP2.62
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 103924355
2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 60657425
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922947
N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
CID 115876568
2-[(3,4-dibromophenyl)methylamino]propane-1,3-diol
CID 75525106
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113344574
(2R)-2-[(3,5-dibromo-4-propoxyphenyl)methylamino]butan-1-ol
CID 29223205
2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 61246252
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol (CID 105026288) is (2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1ccc(C)c(Br)c1.
What is the InChIKey of (2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol?
The InChIKey is OPLABAVZYQRALN-NSHDSACASA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-11(8-15)14-7-10-5-4-9(2)12(13)6-10/h4-6,11,14-15H,3,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol?
(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol has a molecular weight of 272.19 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 105026288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).