3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine

C14H21N — CID 107900155

IUPAC3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine
SMILESCC(C)=CCN[C@@H](C)c1ccccc1C
InChIInChI=1S/C14H21N/c1-11(2)9-10-15-13(4)14-8-6-5-7-12(14)3/h5-9,13,15H,10H2,1-4H3/t13-/m0/s1
InChIKeyKWJSXLSORPBKSK-ZDUSSCGKSA-N
MW203.33 g/mol
LogP3.61
Rot. Bonds4

About 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine

3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine (PubChem CID 107900155) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine
PubChem CID107900155
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine
SMILESCC(C)=CCN[C@@H](C)c1ccccc1C
InChIInChI=1S/C14H21N/c1-11(2)9-10-15-13(4)14-8-6-5-7-12(14)3/h5-9,13,15H,10H2,1-4H3/t13-/m0/s1
InChIKeyKWJSXLSORPBKSK-ZDUSSCGKSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine (CID 107900155) is 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine is CC(C)=CCN[C@@H](C)c1ccccc1C.
What is the InChIKey of 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine?
The InChIKey is KWJSXLSORPBKSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N/c1-11(2)9-10-15-13(4)14-8-6-5-7-12(14)3/h5-9,13,15H,10H2,1-4H3/t13-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine?
3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine has a molecular weight of 203.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 107900155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).