(1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine

C11H14IN — CID 131128352

IUPAC(1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(I)ccc1C
InChIInChI=1S/C11H14IN/c1-3-4-11(13)10-7-9(12)6-5-8(10)2/h3,5-7,11H,1,4,13H2,2H3/t11-/m0/s1
InChIKeyXHZOONCMMZEUDB-NSHDSACASA-N
MW287.14 g/mol
LogP3.18
Rot. Bonds3

About (1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine

(1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine (PubChem CID 131128352) has the molecular formula C11H14IN and a molecular weight of 287.14 g/mol. Its IUPAC name is (1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine
PubChem CID131128352
Molecular FormulaC11H14IN
Molecular Weight287.14 g/mol
Exact Mass287.02
IUPAC Name(1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(I)ccc1C
InChIInChI=1S/C11H14IN/c1-3-4-11(13)10-7-9(12)6-5-8(10)2/h3,5-7,11H,1,4,13H2,2H3/t11-/m0/s1
InChIKeyXHZOONCMMZEUDB-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

(1R)-1-(2-fluoro-4-iodophenyl)but-3-en-1-amine
CID 131151148
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine
CID 130739983
(1R)-1-(5-iodo-2-methylphenyl)-2-methylpropan-1-amine
CID 130782192
(1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol
CID 130701477
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
2-(1-bromoethyl)-4-iodo-1-methylbenzene
CID 174765860
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
CID 171202308
3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
CID 55295901
2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline
CID 130740052
(1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine
CID 130741028
(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
CID 171225026

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine (CID 131128352) is (1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine is C=CC[C@H](N)c1cc(I)ccc1C.
What is the InChIKey of (1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine?
The InChIKey is XHZOONCMMZEUDB-NSHDSACASA-N. The full InChI is InChI=1S/C11H14IN/c1-3-4-11(13)10-7-9(12)6-5-8(10)2/h3,5-7,11H,1,4,13H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine?
(1S)-1-(5-iodo-2-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-(5-iodo-2-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 131128352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).