(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride

C10H12Cl3N — CID 171222077

IUPAC(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C10H11Cl2N.ClH/c1-2-3-10(13)7-4-8(11)6-9(12)5-7;/h2,4-6,10H,1,3,13H2;1H/t10-;/m0./s1
InChIKeyAMZOESGOPCDTMI-PPHPATTJSA-N
MW252.57 g/mol
LogP3.99
Rot. Bonds3

About (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride

(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171222077) has the molecular formula C10H12Cl3N and a molecular weight of 252.57 g/mol. Its IUPAC name is (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171222077
Molecular FormulaC10H12Cl3N
Molecular Weight252.57 g/mol
Exact Mass251.00
IUPAC Name(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C10H11Cl2N.ClH/c1-2-3-10(13)7-4-8(11)6-9(12)5-7;/h2,4-6,10H,1,3,13H2;1H/t10-;/m0./s1
InChIKeyAMZOESGOPCDTMI-PPHPATTJSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.57
LogP ≤ 53.99
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-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
(1R)-1-(3-chlorophenyl)but-3-en-1-amine
CID 12984122
4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline
CID 131172310
(1R)-1-(5-chloro-3-pyridinyl)but-3-en-1-amine
CID 55292253
1-(3,5-dibromophenyl)but-3-en-1-amine
CID 103693293
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 60788932
(1R)-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 66517114
(1S)-1-(3,5-dichlorophenyl)-2-fluoroethanamine
CID 124707721
(3R)-3-amino-3-(3,5-dichlorophenyl)propan-1-ol;hydrochloride
CID 171202547
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171198788

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride (CID 171222077) is (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1cc(Cl)cc(Cl)c1.Cl.
What is the InChIKey of (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is AMZOESGOPCDTMI-PPHPATTJSA-N. The full InChI is InChI=1S/C10H11Cl2N.ClH/c1-2-3-10(13)7-4-8(11)6-9(12)5-7;/h2,4-6,10H,1,3,13H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride?
(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 252.57 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171222077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).