3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol

C12H17BrClNO — CID 115732589

IUPAC3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-8(7-16)9(2)15-6-10-5-11(13)3-4-12(10)14/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyYOPUCKDRFQTQDF-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.21
Rot. Bonds5

About 3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol

3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 115732589) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol
PubChem CID115732589
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-8(7-16)9(2)15-6-10-5-11(13)3-4-12(10)14/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyYOPUCKDRFQTQDF-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

4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631
2-[(5-bromo-2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 103793106
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 114986509
3-N-[(5-bromo-2-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 103792822
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
1-(5-bromo-2-chlorophenyl)-N-methylmethanamine;hydrochloride
CID 155822080
2-methyl-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol
CID 111448648
3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol
CID 111448608
3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
CID 104695344
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
(1R)-1-(4-bromophenyl)-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81360024

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol (CID 115732589) is 3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol is CC(CO)C(C)NCc1cc(Br)ccc1Cl.
What is the InChIKey of 3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is YOPUCKDRFQTQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-8(7-16)9(2)15-6-10-5-11(13)3-4-12(10)14/h3-5,8-9,15-16H,6-7H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol?
3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-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-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 115732589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).