(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine

C11H13Cl2N — CID 130817353

IUPAC(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H13Cl2N/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-6,11H,1,3,14H2,2H3/t11-/m0/s1
InChIKeyRTJUHTDUXAOJCR-NSHDSACASA-N
MW230.14 g/mol
LogP3.96
Rot. Bonds3

About (1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine

(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine (PubChem CID 130817353) has the molecular formula C11H13Cl2N and a molecular weight of 230.14 g/mol. Its IUPAC name is (1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
PubChem CID130817353
Molecular FormulaC11H13Cl2N
Molecular Weight230.14 g/mol
Exact Mass229.04
IUPAC Name(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H13Cl2N/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-6,11H,1,3,14H2,2H3/t11-/m0/s1
InChIKeyRTJUHTDUXAOJCR-NSHDSACASA-N
XLogP3.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 53.96
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

(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219115
1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol
CID 115816915
(1R)-1-(3,5-dimethylphenyl)-3-methylbut-3-en-1-amine
CID 131096191
(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131002323
4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
CID 171205077
(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
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
CID 171235009
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171198597
(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine
CID 131057518
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline
CID 130997859

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine (CID 130817353) is (1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@H](N)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine?
The InChIKey is RTJUHTDUXAOJCR-NSHDSACASA-N. The full InChI is InChI=1S/C11H13Cl2N/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-6,11H,1,3,14H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine?
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine has a molecular weight of 230.14 g/mol, XLogP of 3.96, 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)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 130817353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).