(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride

C13H22ClNO — CID 171205480

IUPAC(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1ccc(C)c(OC)c1.Cl
InChIInChI=1S/C13H21NO.ClH/c1-5-9(2)13(14)11-7-6-10(3)12(8-11)15-4;/h6-9,13H,5,14H2,1-4H3;1H/t9?,13-;/m1./s1
InChIKeyXKCVIFHPACCNKJ-SXMPBOCKSA-N
MW243.78 g/mol
LogP3.47
Rot. Bonds4

About (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride

(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride (PubChem CID 171205480) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride
PubChem CID171205480
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1ccc(C)c(OC)c1.Cl
InChIInChI=1S/C13H21NO.ClH/c1-5-9(2)13(14)11-7-6-10(3)12(8-11)15-4;/h6-9,13H,5,14H2,1-4H3;1H/t9?,13-;/m1./s1
InChIKeyXKCVIFHPACCNKJ-SXMPBOCKSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-methoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 171233342
(1R)-1-(4-methoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 171213719
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
(1S,2S)-1-(3-methoxy-4-methylphenyl)propane-1,2-diamine
CID 130934760
4-[(1S)-1-amino-2-methylbutyl]-2-methoxyphenol;hydrochloride
CID 171222672
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
CID 171232746
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219342
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
(1S)-1-(3-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-amine
CID 131536439
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol
CID 171219341
1-(3-methoxy-4-methylphenyl)decan-1-amine
CID 115831533

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride (CID 171205480) is (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@@H](N)c1ccc(C)c(OC)c1.Cl.
What is the InChIKey of (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride?
The InChIKey is XKCVIFHPACCNKJ-SXMPBOCKSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-5-9(2)13(14)11-7-6-10(3)12(8-11)15-4;/h6-9,13H,5,14H2,1-4H3;1H/t9?,13-;/m1./s1.
What are the key properties of (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride?
(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171205480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).