3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine

C15H25N — CID 81375562

IUPAC3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
SMILESCc1ccccc1[C@H](C)NCCC(C)(C)C
InChIInChI=1S/C15H25N/c1-12-8-6-7-9-14(12)13(2)16-11-10-15(3,4)5/h6-9,13,16H,10-11H2,1-5H3/t13-/m0/s1
InChIKeyIVNHTNHGAFJTJZ-ZDUSSCGKSA-N
MW219.37 g/mol
LogP4.08
Rot. Bonds4

About 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine

3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine (PubChem CID 81375562) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
PubChem CID81375562
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
SMILESCc1ccccc1[C@H](C)NCCC(C)(C)C
InChIInChI=1S/C15H25N/c1-12-8-6-7-9-14(12)13(2)16-11-10-15(3,4)5/h6-9,13,16H,10-11H2,1-5H3/t13-/m0/s1
InChIKeyIVNHTNHGAFJTJZ-ZDUSSCGKSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methoxy-3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 103033487
N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 167264738
(1R)-N-(2-tert-butylsulfonylethyl)-1-(2-methylphenyl)ethanamine
CID 106724109
N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 60889520
N-[1-(2-methylphenyl)ethyl]pentan-1-amine
CID 43177677
(2R)-4-[[(1R)-1-(2-methylphenyl)ethyl]amino]butan-2-ol
CID 96784262
N-[(1S)-1-(2-methylphenyl)ethyl]but-3-en-1-amine
CID 81374868
N-[(1R)-1-(2-methylphenyl)ethyl]heptan-1-amine
CID 81373594
1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 115710760
6-[[(1S)-1-(2-methylphenyl)ethyl]amino]hexan-1-ol
CID 107703523
N-[1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43181577
3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine (CID 81375562) is 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine is Cc1ccccc1[C@H](C)NCCC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine?
The InChIKey is IVNHTNHGAFJTJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N/c1-12-8-6-7-9-14(12)13(2)16-11-10-15(3,4)5/h6-9,13,16H,10-11H2,1-5H3/t13-/m0/s1.
What are the key properties of 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine?
3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine has a molecular weight of 219.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 81375562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).