(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine

C12H17N — CID 130989094

IUPAC(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(C)cc1
InChIInChI=1S/C12H17N/c1-9(2)8-12(13)11-6-4-10(3)5-7-11/h4-7,12H,1,8,13H2,2-3H3/t12-/m0/s1
InChIKeyUWCWPLBEISTDOJ-LBPRGKRZSA-N
MW175.27 g/mol
LogP2.96
Rot. Bonds3

About (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine

(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine (PubChem CID 130989094) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
PubChem CID130989094
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(C)cc1
InChIInChI=1S/C12H17N/c1-9(2)8-12(13)11-6-4-10(3)5-7-11/h4-7,12H,1,8,13H2,2-3H3/t12-/m0/s1
InChIKeyUWCWPLBEISTDOJ-LBPRGKRZSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-iodophenyl)-3-methylbut-3-en-1-amine
CID 130815078
(1R)-1-(4-ethylphenyl)-3-methylbut-3-en-1-amine
CID 171211237
(1R)-1-(3,5-dimethylphenyl)-3-methylbut-3-en-1-amine
CID 131096191
4-[(1S)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130817356
1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
CID 122401758
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
CID 131361575
(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226844
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721
(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride
CID 171217926
(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308
4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
CID 171217616
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine?
The IUPAC name of (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine (CID 130989094) is (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine is C=C(C)C[C@H](N)c1ccc(C)cc1.
What is the InChIKey of (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine?
The InChIKey is UWCWPLBEISTDOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17N/c1-9(2)8-12(13)11-6-4-10(3)5-7-11/h4-7,12H,1,8,13H2,2-3H3/t12-/m0/s1.
What are the key properties of (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine?
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine has a molecular weight of 175.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 130989094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).