1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol

C13H19BrClNO2 — CID 113244921

IUPAC1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNCc1cc(Cl)ccc1Br
InChIInChI=1S/C13H19BrClNO2/c1-13(17,5-6-18-2)9-16-8-10-7-11(15)3-4-12(10)14/h3-4,7,16-17H,5-6,8-9H2,1-2H3
InChIKeyVAWZTPZZNSRGOB-UHFFFAOYSA-N
MW336.66 g/mol
LogP2.98
Rot. Bonds7

About 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol

1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 113244921) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
PubChem CID113244921
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNCc1cc(Cl)ccc1Br
InChIInChI=1S/C13H19BrClNO2/c1-13(17,5-6-18-2)9-16-8-10-7-11(15)3-4-12(10)14/h3-4,7,16-17H,5-6,8-9H2,1-2H3
InChIKeyVAWZTPZZNSRGOB-UHFFFAOYSA-N
XLogP2.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838920
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
1-[(2,5-difluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113237042
1-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106255103
2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol
CID 106250300
1-[(2-fluoro-4-methoxyphenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106254304
3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170017
2-bromo-5-chloro-N-(4-methoxy-2,2-dimethylbutyl)benzamide
CID 104625413
N-(5-chloro-2-methylphenyl)-2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]acetamide
CID 106255250
methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate
CID 66159734
1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 114164721
4-chloro-2-methoxy-6-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 104651095

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol (CID 113244921) is 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNCc1cc(Cl)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is VAWZTPZZNSRGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2/c1-13(17,5-6-18-2)9-16-8-10-7-11(15)3-4-12(10)14/h3-4,7,16-17H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 336.66 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 113244921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).