6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine

C14H22IN — CID 107844979

IUPAC6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
SMILESCc1ccc(CNCCCCCCI)cc1
InChIInChI=1S/C14H22IN/c1-13-6-8-14(9-7-13)12-16-11-5-3-2-4-10-15/h6-9,16H,2-5,10-12H2,1H3
InChIKeyZAOFGSQJFOFYSJ-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.08
Rot. Bonds8

About 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine

6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine (PubChem CID 107844979) has the molecular formula C14H22IN and a molecular weight of 331.24 g/mol. Its IUPAC name is 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine.

Molecular Properties

Compound Name6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
PubChem CID107844979
Molecular FormulaC14H22IN
Molecular Weight331.24 g/mol
Exact Mass331.08
IUPAC Name6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
SMILESCc1ccc(CNCCCCCCI)cc1
InChIInChI=1S/C14H22IN/c1-13-6-8-14(9-7-13)12-16-11-5-3-2-4-10-15/h6-9,16H,2-5,10-12H2,1H3
InChIKeyZAOFGSQJFOFYSJ-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-[(4-iodophenyl)methyl]pentan-1-amine
CID 107319983
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
5-iodo-N-[(4-methoxyphenyl)methyl]pentan-1-amine
CID 107319994
N-[(4-fluorophenyl)methyl]-4-iodobutan-1-amine
CID 106844450
4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 106844555
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
CID 107844719
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
2-[(4-methylphenyl)methylamino]ethanethiol
CID 14306202
5-iodo-N-[(2-methylphenyl)methyl]pentan-1-amine
CID 107320214
5-iodo-N-(thiophen-3-ylmethyl)pentan-1-amine
CID 107320001
3-ethoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 4716360

Frequently Asked Questions

What is the IUPAC name of 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine?
The IUPAC name of 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine (CID 107844979) is 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine.
What is the SMILES notation for 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine?
The canonical SMILES for 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine is Cc1ccc(CNCCCCCCI)cc1.
What is the InChIKey of 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine?
The InChIKey is ZAOFGSQJFOFYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN/c1-13-6-8-14(9-7-13)12-16-11-5-3-2-4-10-15/h6-9,16H,2-5,10-12H2,1H3.
What are the key properties of 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine?
6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine has a molecular weight of 331.24 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine is sourced from PubChem (CID 107844979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).