4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine

C14H22IN — CID 106844682

IUPAC4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
SMILESCc1cc(C)c(CNCCCCI)c(C)c1
InChIInChI=1S/C14H22IN/c1-11-8-12(2)14(13(3)9-11)10-16-7-5-4-6-15/h8-9,16H,4-7,10H2,1-3H3
InChIKeyLKMNLXMTMRUORC-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.92
Rot. Bonds6

About 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine

4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine (PubChem CID 106844682) has the molecular formula C14H22IN and a molecular weight of 331.24 g/mol. Its IUPAC name is 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
PubChem CID106844682
Molecular FormulaC14H22IN
Molecular Weight331.24 g/mol
Exact Mass331.08
IUPAC Name4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
SMILESCc1cc(C)c(CNCCCCI)c(C)c1
InChIInChI=1S/C14H22IN/c1-11-8-12(2)14(13(3)9-11)10-16-7-5-4-6-15/h8-9,16H,4-7,10H2,1-3H3
InChIKeyLKMNLXMTMRUORC-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.92
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

2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol
CID 115223927
3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 115632922
N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
CID 107844719
6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
CID 107844979
2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 115632669
N-(2-methoxyethyl)-N'-[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 113405525
N-ethyl-N-[3-[(2,4,6-trimethylphenyl)methylamino]propyl]methanesulfonamide
CID 61013654
5-iodo-N-[(2-methylphenyl)methyl]pentan-1-amine
CID 107320214
2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide
CID 43551978
N-[(4-fluoro-2-methylphenyl)methyl]-5-iodopentan-1-amine
CID 107320083
2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 113339105
2-[2-(dimethylamino)ethoxy]-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 104931875

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine?
The IUPAC name of 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine (CID 106844682) is 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine is Cc1cc(C)c(CNCCCCI)c(C)c1.
What is the InChIKey of 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine?
The InChIKey is LKMNLXMTMRUORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN/c1-11-8-12(2)14(13(3)9-11)10-16-7-5-4-6-15/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine?
4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine has a molecular weight of 331.24 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 106844682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).