1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine

C12H16ClN — CID 107102693

IUPAC1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1cccc(Cl)c1C
InChIInChI=1S/C12H16ClN/c1-8(2)7-12(14)10-5-4-6-11(13)9(10)3/h4-7,12H,14H2,1-3H3
InChIKeyLBIBHOLHAVOASS-UHFFFAOYSA-N
MW209.72 g/mol
LogP3.61
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine

1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine (PubChem CID 107102693) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine
PubChem CID107102693
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1cccc(Cl)c1C
InChIInChI=1S/C12H16ClN/c1-8(2)7-12(14)10-5-4-6-11(13)9(10)3/h4-7,12H,14H2,1-3H3
InChIKeyLBIBHOLHAVOASS-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
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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Related Compounds

1-(3-chloro-2-methylphenyl)ethanamine;hydrochloride
CID 154878722
(3S)-3-amino-3-(3-chloro-2-methylphenyl)propan-1-ol
CID 55272388
1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine
CID 114885927
1-(3-chloro-2-methylphenyl)decan-1-amine
CID 107102158
1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol
CID 107103388
(1S)-1-(3-chloro-2-methylphenyl)-2-methoxyethanamine
CID 131080663
(3-chloro-2-methylphenyl)-(furan-2-yl)methanamine
CID 107096502
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
(3-chloro-2-methylphenyl)-quinolin-8-ylmethanamine
CID 107102903
1-(3-chloro-2-methylphenyl)-2-cyclopropylethanol
CID 107103370
1-(3-chloro-2-methylphenyl)-2-(2,3-dichlorophenyl)ethanamine
CID 107312388
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine (CID 107102693) is 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine is CC(C)=CC(N)c1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine?
The InChIKey is LBIBHOLHAVOASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-8(2)7-12(14)10-5-4-6-11(13)9(10)3/h4-7,12H,14H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine?
1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine has a molecular weight of 209.72 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 107102693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).