1-(2-iodo-3-methylphenyl)octan-1-amine

C15H24IN — CID 114030076

IUPAC1-(2-iodo-3-methylphenyl)octan-1-amine
SMILESCCCCCCCC(N)c1cccc(C)c1I
InChIInChI=1S/C15H24IN/c1-3-4-5-6-7-11-14(17)13-10-8-9-12(2)15(13)16/h8-10,14H,3-7,11,17H2,1-2H3
InChIKeyODXCOZRKOJFBOE-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.96
Rot. Bonds7

About 1-(2-iodo-3-methylphenyl)octan-1-amine

1-(2-iodo-3-methylphenyl)octan-1-amine (PubChem CID 114030076) has the molecular formula C15H24IN and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-(2-iodo-3-methylphenyl)octan-1-amine.

Molecular Properties

Compound Name1-(2-iodo-3-methylphenyl)octan-1-amine
PubChem CID114030076
Molecular FormulaC15H24IN
Molecular Weight345.27 g/mol
Exact Mass345.10
IUPAC Name1-(2-iodo-3-methylphenyl)octan-1-amine
SMILESCCCCCCCC(N)c1cccc(C)c1I
InChIInChI=1S/C15H24IN/c1-3-4-5-6-7-11-14(17)13-10-8-9-12(2)15(13)16/h8-10,14H,3-7,11,17H2,1-2H3
InChIKeyODXCOZRKOJFBOE-UHFFFAOYSA-N
XLogP4.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)nonan-1-amine
CID 63412316
1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate
CID 173447782
(1R)-1-(2,3-dimethylphenyl)hexan-1-amine
CID 171202560
1-(2-iodo-3-methylphenyl)propan-1-amine
CID 103846034
1-(3-chloro-2-methylphenyl)decan-1-amine
CID 107102158
1-(3-bromo-2-methylphenyl)octan-1-amine
CID 115832299
1-(2,3-dichlorophenyl)undecan-1-amine
CID 115846022
3-[(1R)-1-aminohexyl]benzene-1,2-diol
CID 171200995
(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
1-(2-methyl-3-pyridinyl)tridecan-1-amine
CID 105138527

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-3-methylphenyl)octan-1-amine?
The IUPAC name of 1-(2-iodo-3-methylphenyl)octan-1-amine (CID 114030076) is 1-(2-iodo-3-methylphenyl)octan-1-amine.
What is the SMILES notation for 1-(2-iodo-3-methylphenyl)octan-1-amine?
The canonical SMILES for 1-(2-iodo-3-methylphenyl)octan-1-amine is CCCCCCCC(N)c1cccc(C)c1I.
What is the InChIKey of 1-(2-iodo-3-methylphenyl)octan-1-amine?
The InChIKey is ODXCOZRKOJFBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN/c1-3-4-5-6-7-11-14(17)13-10-8-9-12(2)15(13)16/h8-10,14H,3-7,11,17H2,1-2H3.
What are the key properties of 1-(2-iodo-3-methylphenyl)octan-1-amine?
1-(2-iodo-3-methylphenyl)octan-1-amine has a molecular weight of 345.27 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-3-methylphenyl)octan-1-amine is sourced from PubChem (CID 114030076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).