1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine

C13H18INO — CID 115855997

IUPAC1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine
SMILESCNC(c1cccc(I)c1)C1CCOCC1
InChIInChI=1S/C13H18INO/c1-15-13(10-5-7-16-8-6-10)11-3-2-4-12(14)9-11/h2-4,9-10,13,15H,5-8H2,1H3
InChIKeySMZGXHDGZGXKFU-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine

1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine (PubChem CID 115855997) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine
PubChem CID115855997
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine
SMILESCNC(c1cccc(I)c1)C1CCOCC1
InChIInChI=1S/C13H18INO/c1-15-13(10-5-7-16-8-6-10)11-3-2-4-12(14)9-11/h2-4,9-10,13,15H,5-8H2,1H3
InChIKeySMZGXHDGZGXKFU-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-(3-iodophenyl)-(oxan-4-yl)methanamine
CID 131503127
1-(3-ethoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 63935050
1-(3,4-dimethylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55131203
1-(4-fluorophenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 62907400
3-iodo-N-[1-(oxan-4-yl)ethyl]aniline
CID 115928305
N-[cycloheptyl-(3-iodophenyl)methyl]ethanamine
CID 105027846
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 115855875
1-(3-chloro-4-methoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55131204
N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(oxan-4-yl)methanamine
CID 55131785
N-methyl-1-(oxan-4-yl)-1-pyrimidin-5-ylmethanamine
CID 65334440
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 79703603
N-[cyclobutyl-(3-iodophenyl)methyl]propan-1-amine
CID 105049407

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine?
The IUPAC name of 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine (CID 115855997) is 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine.
What is the SMILES notation for 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine?
The canonical SMILES for 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine is CNC(c1cccc(I)c1)C1CCOCC1.
What is the InChIKey of 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine?
The InChIKey is SMZGXHDGZGXKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-15-13(10-5-7-16-8-6-10)11-3-2-4-12(14)9-11/h2-4,9-10,13,15H,5-8H2,1H3.
What are the key properties of 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine?
1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine has a molecular weight of 331.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-N-methyl-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 115855997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).