3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol

C12H17BrClNO — CID 83230108

IUPAC3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H17BrClNO/c1-12(2,8-16)7-15-6-9-3-4-11(14)10(13)5-9/h3-5,15-16H,6-8H2,1-2H3
InChIKeyLWNVAFYBJQPKBU-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.21
Rot. Bonds5

About 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol

3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol (PubChem CID 83230108) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol
PubChem CID83230108
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H17BrClNO/c1-12(2,8-16)7-15-6-9-3-4-11(14)10(13)5-9/h3-5,15-16H,6-8H2,1-2H3
InChIKeyLWNVAFYBJQPKBU-UHFFFAOYSA-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

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Related Compounds

3-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 83231093
N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83230110
3-[(3,4-dichlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170447
1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180583
2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106251907
N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine
CID 115908797
(2R)-2-[(3-bromo-4-chlorophenyl)methylamino]propan-1-ol
CID 114987242
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 113245011
3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857841
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 83232246

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol (CID 83230108) is 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is LWNVAFYBJQPKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-12(2,8-16)7-15-6-9-3-4-11(14)10(13)5-9/h3-5,15-16H,6-8H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol?
3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-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 3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 83230108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).