3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride

C13H22ClN — CID 86263009

IUPAC3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
SMILESCc1ccc(C(N)CC(C)(C)C)cc1.Cl
InChIInChI=1S/C13H21N.ClH/c1-10-5-7-11(8-6-10)12(14)9-13(2,3)4;/h5-8,12H,9,14H2,1-4H3;1H
InChIKeyIMSOZXLRFFDUKN-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.85
Rot. Bonds2

About 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride

3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride (PubChem CID 86263009) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
PubChem CID86263009
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
SMILESCc1ccc(C(N)CC(C)(C)C)cc1.Cl
InChIInChI=1S/C13H21N.ClH/c1-10-5-7-11(8-6-10)12(14)9-13(2,3)4;/h5-8,12H,9,14H2,1-4H3;1H
InChIKeyIMSOZXLRFFDUKN-UHFFFAOYSA-N
XLogP3.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1-amino-3,3-dimethylbutyl)aniline
CID 130042000
1-(4-chlorophenyl)-3,3-dimethylbutan-1-amine
CID 43184844
1-(4-butan-2-ylphenyl)-3,3-dimethylbutan-1-amine
CID 43103849
(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357
ethane;1-(4-methylphenyl)propan-1-amine
CID 142982263
1-(4-methoxy-3-methylphenyl)-3,3-dimethylbutan-1-amine
CID 43379716
2-ethylsulfonyl-1-(4-methylphenyl)ethanamine
CID 64646967
(3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol
CID 163794645
(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine
CID 131389625
3-amino-3-[4-(4-methylphenyl)phenyl]propan-1-ol;hydrochloride
CID 170875108
3,3-dimethyl-1-(2-methylquinolin-6-yl)butan-1-amine
CID 81231464
N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 55011123

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride (CID 86263009) is 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride is Cc1ccc(C(N)CC(C)(C)C)cc1.Cl.
What is the InChIKey of 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride?
The InChIKey is IMSOZXLRFFDUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.ClH/c1-10-5-7-11(8-6-10)12(14)9-13(2,3)4;/h5-8,12H,9,14H2,1-4H3;1H.
What are the key properties of 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride?
3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride has a molecular weight of 227.78 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 86263009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).