[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone

C15H20INO2 — CID 114029406

IUPAC[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCC2CO)c1I
InChIInChI=1S/C15H20INO2/c1-11-6-5-8-13(14(11)16)15(19)17-9-4-2-3-7-12(17)10-18/h5-6,8,12,18H,2-4,7,9-10H2,1H3
InChIKeySCARAKYHWNSIEK-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.98
Rot. Bonds2

About [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone

[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone (PubChem CID 114029406) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
PubChem CID114029406
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCC2CO)c1I
InChIInChI=1S/C15H20INO2/c1-11-6-5-8-13(14(11)16)15(19)17-9-4-2-3-7-12(17)10-18/h5-6,8,12,18H,2-4,7,9-10H2,1H3
InChIKeySCARAKYHWNSIEK-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
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

[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116640061
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116639567
(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460
(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone
CID 107982609
methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 156874403

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone (CID 114029406) is [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCCCC2CO)c1I.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone?
The InChIKey is SCARAKYHWNSIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c1-11-6-5-8-13(14(11)16)15(19)17-9-4-2-3-7-12(17)10-18/h5-6,8,12,18H,2-4,7,9-10H2,1H3.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone?
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone has a molecular weight of 373.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone is sourced from PubChem (CID 114029406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).