(1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride

C10H13Cl2N — CID 171231441

IUPAC(1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1ccc(Cl)cc1C.Cl
InChIInChI=1S/C10H12ClN.ClH/c1-3-10(12)9-5-4-8(11)6-7(9)2;/h3-6,10H,1,12H2,2H3;1H/t10-;/m0./s1
InChIKeyBJBAZPVZUMQNNK-PPHPATTJSA-N
MW218.13 g/mol
LogP3.26
Rot. Bonds2

About (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride

(1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride (PubChem CID 171231441) has the molecular formula C10H13Cl2N and a molecular weight of 218.13 g/mol. Its IUPAC name is (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride
PubChem CID171231441
Molecular FormulaC10H13Cl2N
Molecular Weight218.13 g/mol
Exact Mass217.04
IUPAC Name(1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1ccc(Cl)cc1C.Cl
InChIInChI=1S/C10H12ClN.ClH/c1-3-10(12)9-5-4-8(11)6-7(9)2;/h3-6,10H,1,12H2,2H3;1H/t10-;/m0./s1
InChIKeyBJBAZPVZUMQNNK-PPHPATTJSA-N
XLogP3.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 53.26
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

4-(1-aminoprop-2-enyl)-3-methylaniline
CID 55283470
2-(1-aminoprop-2-enyl)-4-chloroaniline
CID 55283411
(1S)-1-(4-chloro-2-methylphenyl)-2-fluoroethanamine
CID 124706908
1-(4-chloro-2-methylphenyl)ethanamine;ethane
CID 143031606
(1R)-1-(4-chloro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171211834
1-(5-chloro-2-ethylphenyl)prop-2-en-1-amine
CID 55269972
(1R)-1-(5-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 131139061
4-(1-aminoprop-2-enyl)-3-methylbenzonitrile
CID 130002637
(1R,2R)-1-amino-1-(4-chloro-2-methylphenyl)propan-2-ol
CID 130610740
(1R)-1-(4-chloro-2-methylphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313878
1-(4-chloro-2-methylphenyl)but-3-en-1-ol
CID 2757691
(1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine
CID 131029260

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride (CID 171231441) is (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride is C=C[C@H](N)c1ccc(Cl)cc1C.Cl.
What is the InChIKey of (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is BJBAZPVZUMQNNK-PPHPATTJSA-N. The full InChI is InChI=1S/C10H12ClN.ClH/c1-3-10(12)9-5-4-8(11)6-7(9)2;/h3-6,10H,1,12H2,2H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride?
(1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 218.13 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-2-methylphenyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 171231441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).