4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine

C12H18INO — CID 106844685

IUPAC4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1cccc(CNCCCCI)c1
InChIInChI=1S/C12H18INO/c1-15-12-6-4-5-11(9-12)10-14-8-3-2-7-13/h4-6,9,14H,2-3,7-8,10H2,1H3
InChIKeyHYIVRLKCFKCKRS-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.00
Rot. Bonds7

About 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine

4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine (PubChem CID 106844685) has the molecular formula C12H18INO and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine
PubChem CID106844685
Molecular FormulaC12H18INO
Molecular Weight319.19 g/mol
Exact Mass319.04
IUPAC Name4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1cccc(CNCCCCI)c1
InChIInChI=1S/C12H18INO/c1-15-12-6-4-5-11(9-12)10-14-8-3-2-7-13/h4-6,9,14H,2-3,7-8,10H2,1H3
InChIKeyHYIVRLKCFKCKRS-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 114293504
3-[(3-methoxyphenyl)methylamino]propane-1-thiol
CID 115224939
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
N'-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239709
N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239417
5-iodo-N-[(4-methoxyphenyl)methyl]pentan-1-amine
CID 107319994
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
N'-cyclopropyl-N-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 113410343
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
4-[(3-methoxyphenyl)methylamino]butan-2-one
CID 115235732
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine (CID 106844685) is 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine is COc1cccc(CNCCCCI)c1.
What is the InChIKey of 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is HYIVRLKCFKCKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO/c1-15-12-6-4-5-11(9-12)10-14-8-3-2-7-13/h4-6,9,14H,2-3,7-8,10H2,1H3.
What are the key properties of 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine?
4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 319.19 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 106844685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).