(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol

C14H22BrNO2 — CID 97326368

IUPAC(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOC[C@](C)(CCO)NCc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-11-4-5-12(13(15)8-11)9-16-14(2,6-7-17)10-18-3/h4-5,8,16-17H,6-7,9-10H2,1-3H3/t14-/m0/s1
InChIKeyRNAVWYVMWJSCJA-AWEZNQCLSA-N
MW316.24 g/mol
LogP2.63
Rot. Bonds7

About (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol

(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol (PubChem CID 97326368) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
PubChem CID97326368
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOC[C@](C)(CCO)NCc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-11-4-5-12(13(15)8-11)9-16-14(2,6-7-17)10-18-3/h4-5,8,16-17H,6-7,9-10H2,1-3H3/t14-/m0/s1
InChIKeyRNAVWYVMWJSCJA-AWEZNQCLSA-N
XLogP2.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 111824927
N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104624998
methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate
CID 106175586
3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol
CID 115866691
3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 109379821
(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
CID 97086982
3-(1H-indol-4-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
CID 111824960
4-methoxy-3-methyl-3-[(3-phenylphenyl)methylamino]butan-1-ol
CID 111825010
1-[(2-bromo-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 84589778
4-methoxy-3-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylamino]butan-1-ol
CID 111860090
N-[(2-bromo-4-methylphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460661
3-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 111824989

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The IUPAC name of (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol (CID 97326368) is (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The canonical SMILES for (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol is COC[C@](C)(CCO)NCc1ccc(C)cc1Br.
What is the InChIKey of (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The InChIKey is RNAVWYVMWJSCJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-11-4-5-12(13(15)8-11)9-16-14(2,6-7-17)10-18-3/h4-5,8,16-17H,6-7,9-10H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol has a molecular weight of 316.24 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 97326368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).