(1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine

C10H12IN — CID 130706811

IUPAC(1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cccc(C)c1I
InChIInChI=1S/C10H12IN/c1-3-9(12)8-6-4-5-7(2)10(8)11/h3-6,9H,1,12H2,2H3/t9-/m0/s1
InChIKeyIYJIKVYIGJACIS-VIFPVBQESA-N
MW273.12 g/mol
LogP2.79
Rot. Bonds2

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

(1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine (PubChem CID 130706811) has the molecular formula C10H12IN and a molecular weight of 273.12 g/mol. Its IUPAC name is (1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine
PubChem CID130706811
Molecular FormulaC10H12IN
Molecular Weight273.12 g/mol
Exact Mass273.00
IUPAC Name(1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cccc(C)c1I
InChIInChI=1S/C10H12IN/c1-3-9(12)8-6-4-5-7(2)10(8)11/h3-6,9H,1,12H2,2H3/t9-/m0/s1
InChIKeyIYJIKVYIGJACIS-VIFPVBQESA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 52.79
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-ethyl-3-methylphenyl)prop-2-en-1-amine
CID 55294117
1-(2-iodo-3-methylphenyl)propan-1-amine
CID 103846034
2-[(1R)-1-aminoprop-2-enyl]-6-iodophenol
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2-cyclopropyl-1-(2-iodo-3-methylphenyl)ethanamine
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2-[(1S)-1-aminoprop-2-enyl]-3-methylaniline
CID 130671812
3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
CID 130642432
1-(2-iodo-3-methylphenyl)octan-1-amine
CID 114030076
2-[(1R)-1-aminoprop-2-enyl]phenol
CID 55278919
(1S)-1-(2-methoxyphenyl)prop-2-en-1-amine
CID 124509135
(1S)-1-(2,3-dimethoxyphenyl)prop-2-en-1-amine
CID 171218765
(1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine
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4-(1-aminoprop-2-enyl)-3-methylaniline
CID 55283470

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine (CID 130706811) is (1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine is C=C[C@H](N)c1cccc(C)c1I.
What is the InChIKey of (1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine?
The InChIKey is IYJIKVYIGJACIS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12IN/c1-3-9(12)8-6-4-5-7(2)10(8)11/h3-6,9H,1,12H2,2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine?
(1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine has a molecular weight of 273.12 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 130706811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).