(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride

C11H15Cl2N — CID 171219115

IUPAC(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C11H14ClN.ClH/c1-8(2)6-11(13)9-4-3-5-10(12)7-9;/h3-5,7,11H,1,6,13H2,2H3;1H/t11-;/m0./s1
InChIKeyVVAHLWZZEYWLOD-MERQFXBCSA-N
MW232.15 g/mol
LogP3.73
Rot. Bonds3

About (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride

(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171219115) has the molecular formula C11H15Cl2N and a molecular weight of 232.15 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171219115
Molecular FormulaC11H15Cl2N
Molecular Weight232.15 g/mol
Exact Mass231.06
IUPAC Name(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C11H14ClN.ClH/c1-8(2)6-11(13)9-4-3-5-10(12)7-9;/h3-5,7,11H,1,6,13H2,2H3;1H/t11-;/m0./s1
InChIKeyVVAHLWZZEYWLOD-MERQFXBCSA-N
XLogP3.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 53.73
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-chlorophenyl)-4-methylpent-4-en-1-amine
CID 114474120
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
(1R)-3-methyl-1-(3-phenylphenyl)but-3-en-1-amine;hydrochloride
CID 171214607
3-amino-3-(3-chlorophenyl)propanamide;hydrochloride
CID 122360252
O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine
CID 89233149
3-amino-3-(3-chlorophenyl)propanoate
CID 22608540
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130942039
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721
(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308
(1R)-1-(3-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171199565

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride (CID 171219115) is (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1cccc(Cl)c1.Cl.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is VVAHLWZZEYWLOD-MERQFXBCSA-N. The full InChI is InChI=1S/C11H14ClN.ClH/c1-8(2)6-11(13)9-4-3-5-10(12)7-9;/h3-5,7,11H,1,6,13H2,2H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 232.15 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171219115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).