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

C13H19BrClNO — CID 103708043

IUPAC4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-13(2,5-6-17)9-16-8-10-3-4-11(14)7-12(10)15/h3-4,7,16-17H,5-6,8-9H2,1-2H3
InChIKeyUQJZUQPDOGRQPE-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.60
Rot. Bonds6

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

4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol (PubChem CID 103708043) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
PubChem CID103708043
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-13(2,5-6-17)9-16-8-10-3-4-11(14)7-12(10)15/h3-4,7,16-17H,5-6,8-9H2,1-2H3
InChIKeyUQJZUQPDOGRQPE-UHFFFAOYSA-N
XLogP3.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103793251
4-[(2,4-dichlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708139
2-[(4-bromo-2-chlorophenyl)methylamino]ethanol
CID 75355507
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 106869881
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106862762
N-[(4-bromo-2-chlorophenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529394
2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 113245011
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180138
2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-4-methylphenol
CID 103708054
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 103527434
N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine
CID 115651408
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol
CID 106862763

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol (CID 103708043) is 4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol is CC(C)(CCO)CNCc1ccc(Br)cc1Cl.
What is the InChIKey of 4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol?
The InChIKey is UQJZUQPDOGRQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-13(2,5-6-17)9-16-8-10-3-4-11(14)7-12(10)15/h3-4,7,16-17H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol?
4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol has a molecular weight of 320.66 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 103708043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).