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

C13H20BrNO — CID 115866691

IUPAC3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol
SMILESCc1ccc(CNC(C)(C)C(C)O)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-9-5-6-11(12(14)7-9)8-15-13(3,4)10(2)16/h5-7,10,15-16H,8H2,1-4H3
InChIKeyCSFLEEDCAWLFAT-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.01
Rot. Bonds4

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

3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol (PubChem CID 115866691) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol
PubChem CID115866691
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol
SMILESCc1ccc(CNC(C)(C)C(C)O)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-9-5-6-11(12(14)7-9)8-15-13(3,4)10(2)16/h5-7,10,15-16H,8H2,1-4H3
InChIKeyCSFLEEDCAWLFAT-UHFFFAOYSA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
1-[(2-bromo-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 84589778
(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
CID 115556816
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 97326368
3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 115866672
N-[(2-bromo-4-methylphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460661
2-[(2-bromo-4-methylphenyl)methylamino]-1-cyclopropylethanol
CID 115556791
2-[(2-bromo-4-methylphenyl)methylamino]-N-ethylpropanamide
CID 115556585
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
N-[(2-bromo-4-methylphenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 115556593
(2S)-1-(2-bromo-4-methylphenyl)propan-2-amine
CID 131058214

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol?
The IUPAC name of 3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol (CID 115866691) is 3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol is Cc1ccc(CNC(C)(C)C(C)O)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol?
The InChIKey is CSFLEEDCAWLFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-9-5-6-11(12(14)7-9)8-15-13(3,4)10(2)16/h5-7,10,15-16H,8H2,1-4H3.
What are the key properties of 3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol?
3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol has a molecular weight of 286.21 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 115866691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).