(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine

C12H16ClN — CID 130856721

IUPAC(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H16ClN/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10/h4-5,7,12H,1,6,14H2,2-3H3/t12-/m1/s1
InChIKeyNKVJDAOWWJJDNB-GFCCVEGCSA-N
MW209.72 g/mol
LogP3.61
Rot. Bonds3

About (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine

(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine (PubChem CID 130856721) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
PubChem CID130856721
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H16ClN/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10/h4-5,7,12H,1,6,14H2,2-3H3/t12-/m1/s1
InChIKeyNKVJDAOWWJJDNB-GFCCVEGCSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
CID 131361575
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 171225050
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
(4R)-4-amino-4-(3-chloro-4-methylphenyl)butan-1-ol
CID 171204447
(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171223987
(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219115
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
(1R)-1-(3-chloro-4-methylphenyl)-3-fluoropropan-1-amine
CID 131569860
(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171223999
(1R)-1-(3-chloro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131561553
4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
CID 171217616

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine (CID 130856721) is (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@@H](N)c1ccc(C)c(Cl)c1.
What is the InChIKey of (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine?
The InChIKey is NKVJDAOWWJJDNB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16ClN/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10/h4-5,7,12H,1,6,14H2,2-3H3/t12-/m1/s1.
What are the key properties of (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine?
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine has a molecular weight of 209.72 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 130856721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).