(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine

C11H14IN — CID 130739983

IUPAC(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(I)c(C)c1
InChIInChI=1S/C11H14IN/c1-3-4-11(13)9-5-6-10(12)8(2)7-9/h3,5-7,11H,1,4,13H2,2H3/t11-/m0/s1
InChIKeyGQULVFHVTDJCRC-NSHDSACASA-N
MW287.14 g/mol
LogP3.18
Rot. Bonds3

About (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine

(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine (PubChem CID 130739983) has the molecular formula C11H14IN and a molecular weight of 287.14 g/mol. Its IUPAC name is (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine
PubChem CID130739983
Molecular FormulaC11H14IN
Molecular Weight287.14 g/mol
Exact Mass287.02
IUPAC Name(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(I)c(C)c1
InChIInChI=1S/C11H14IN/c1-3-4-11(13)9-5-6-10(12)8(2)7-9/h3,5-7,11H,1,4,13H2,2H3/t11-/m0/s1
InChIKeyGQULVFHVTDJCRC-NSHDSACASA-N
XLogP3.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-iodo-3-methylphenyl)propan-1-amine
CID 130664699
(2R)-2-amino-2-(4-iodo-3-methylphenyl)ethanol
CID 66515891
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
4-[(1S)-1-aminobut-3-enyl]-2,6-diiodophenol
CID 130731072
(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
CID 171225026
(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
CID 130682495
(1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine
CID 131128352
5-(1-aminobut-3-enyl)-2-bromophenol
CID 130043206
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
(1S)-1-(6-fluoro-5-methyl-3-pyridinyl)but-3-en-1-amine
CID 130673428
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine (CID 130739983) is (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine is C=CC[C@H](N)c1ccc(I)c(C)c1.
What is the InChIKey of (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine?
The InChIKey is GQULVFHVTDJCRC-NSHDSACASA-N. The full InChI is InChI=1S/C11H14IN/c1-3-4-11(13)9-5-6-10(12)8(2)7-9/h3,5-7,11H,1,4,13H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine?
(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine has a molecular weight of 287.14 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 130739983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).