(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride

C10H13Cl2N — CID 171212189

IUPAC(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C10H12ClN.ClH/c1-2-3-10(12)8-4-6-9(11)7-5-8;/h2,4-7,10H,1,3,12H2;1H/t10-;/m1./s1
InChIKeyTUJZRAGJQXQNRY-HNCPQSOCSA-N
MW218.13 g/mol
LogP3.34
Rot. Bonds3

About (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride

(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171212189) has the molecular formula C10H13Cl2N and a molecular weight of 218.13 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171212189
Molecular FormulaC10H13Cl2N
Molecular Weight218.13 g/mol
Exact Mass217.04
IUPAC Name(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C10H12ClN.ClH/c1-2-3-10(12)8-4-6-9(11)7-5-8;/h2,4-7,10H,1,3,12H2;1H/t10-;/m1./s1
InChIKeyTUJZRAGJQXQNRY-HNCPQSOCSA-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

4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719
(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171222077
(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171198788
(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
CID 171201850
(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
CID 171211217
(1S)-1-(4-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272750
(1R)-1-(3-chlorophenyl)but-3-en-1-amine
CID 12984122
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene
CID 122229914
1-chloro-4-(1-fluorobut-3-enyl)benzene
CID 86040171
4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline
CID 55270314

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride (CID 171212189) is (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1ccc(Cl)cc1.Cl.
What is the InChIKey of (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is TUJZRAGJQXQNRY-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H12ClN.ClH/c1-2-3-10(12)8-4-6-9(11)7-5-8;/h2,4-7,10H,1,3,12H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride?
(1R)-1-(4-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 (1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171212189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).