4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol

C12H17BrClNO — CID 103581768

IUPAC4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(CCO)CNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H17BrClNO/c1-9(4-5-16)7-15-8-10-2-3-11(13)12(14)6-10/h2-3,6,9,15-16H,4-5,7-8H2,1H3
InChIKeyXLCWOVYNXIDVHA-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.21
Rot. Bonds6

About 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol

4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 103581768) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID103581768
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(CCO)CNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H17BrClNO/c1-9(4-5-16)7-15-8-10-2-3-11(13)12(14)6-10/h2-3,6,9,15-16H,4-5,7-8H2,1H3
InChIKeyXLCWOVYNXIDVHA-UHFFFAOYSA-N
XLogP3.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81002997
4-[(3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089910
1-N-[(4-bromo-3-chlorophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 103581679
4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol
CID 66090122
4-[(4-bromo-3-chlorophenyl)methylamino]butan-1-ol
CID 171065990
4-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089888
2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106251907
1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol
CID 103581804
4-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 66090620
2-bromo-4-[(2-methylpentylamino)methyl]phenol
CID 115908134
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol
CID 81160117
3-methyl-4-[(1-methylpyrrol-3-yl)methylamino]butan-1-ol
CID 66398795

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol (CID 103581768) is 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol is CC(CCO)CNCc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is XLCWOVYNXIDVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-9(4-5-16)7-15-8-10-2-3-11(13)12(14)6-10/h2-3,6,9,15-16H,4-5,7-8H2,1H3.
What are the key properties of 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol?
4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 306.63 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 103581768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).