(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride

C10H13Cl2N — CID 50999277

IUPAC(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccccc1Cl.Cl
InChIInChI=1S/C10H12ClN.ClH/c1-2-5-10(12)8-6-3-4-7-9(8)11;/h2-4,6-7,10H,1,5,12H2;1H/t10-;/m0./s1
InChIKeyYNEWNIVVXVEYIO-PPHPATTJSA-N
MW218.13 g/mol
LogP3.34
Rot. Bonds3

About (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride

(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 50999277) has the molecular formula C10H13Cl2N and a molecular weight of 218.13 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID50999277
Molecular FormulaC10H13Cl2N
Molecular Weight218.13 g/mol
Exact Mass217.04
IUPAC Name(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccccc1Cl.Cl
InChIInChI=1S/C10H12ClN.ClH/c1-2-5-10(12)8-6-3-4-7-9(8)11;/h2-4,6-7,10H,1,5,12H2;1H/t10-;/m0./s1
InChIKeyYNEWNIVVXVEYIO-PPHPATTJSA-N
XLogP3.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 53.34
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-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
(1R)-1-(2,3-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171204537
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893
(1S)-1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55270848
1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55273070
3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
CID 131122892
3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 130779704
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171229179
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 55295815
1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine
CID 55272095

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride (CID 50999277) is (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1ccccc1Cl.Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is YNEWNIVVXVEYIO-PPHPATTJSA-N. The full InChI is InChI=1S/C10H12ClN.ClH/c1-2-5-10(12)8-6-3-4-7-9(8)11;/h2-4,6-7,10H,1,5,12H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride?
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 218.13 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 50999277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).