2-(2-ethylphenyl)azepane-1-carbaldehyde

C15H21NO — CID 146193885

IUPAC2-(2-ethylphenyl)azepane-1-carbaldehyde
SMILESCCc1ccccc1C1CCCCCN1C=O
InChIInChI=1S/C15H21NO/c1-2-13-8-5-6-9-14(13)15-10-4-3-7-11-16(15)12-17/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3
InChIKeyLAHRVCVKEUQZCD-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.32
Rot. Bonds3

About 2-(2-ethylphenyl)azepane-1-carbaldehyde

2-(2-ethylphenyl)azepane-1-carbaldehyde (PubChem CID 146193885) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(2-ethylphenyl)azepane-1-carbaldehyde.

Molecular Properties

Compound Name2-(2-ethylphenyl)azepane-1-carbaldehyde
PubChem CID146193885
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-(2-ethylphenyl)azepane-1-carbaldehyde
SMILESCCc1ccccc1C1CCCCCN1C=O
InChIInChI=1S/C15H21NO/c1-2-13-8-5-6-9-14(13)15-10-4-3-7-11-16(15)12-17/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3
InChIKeyLAHRVCVKEUQZCD-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-difluorophenyl)azepane-1-carbaldehyde
CID 176681918
(2R)-2-(2,6-dimethoxyphenyl)piperidine-1-carbaldehyde
CID 124500754
2-thiophen-2-ylpiperidine-1-carbaldehyde
CID 12870953
2-[2-(butylamino)-3-pyridinyl]pyrrolidine-1-carbaldehyde
CID 102540252
2-(2-ethylphenyl)azepane;hydrochloride
CID 146193845
2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde
CID 102542715
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate
CID 102541084
1-(2-ethylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 23310853
2-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carbaldehyde
CID 102539496
2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride
CID 175371081
2-phenylazetidine-1-carbaldehyde
CID 172843566

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)azepane-1-carbaldehyde?
The IUPAC name of 2-(2-ethylphenyl)azepane-1-carbaldehyde (CID 146193885) is 2-(2-ethylphenyl)azepane-1-carbaldehyde.
What is the SMILES notation for 2-(2-ethylphenyl)azepane-1-carbaldehyde?
The canonical SMILES for 2-(2-ethylphenyl)azepane-1-carbaldehyde is CCc1ccccc1C1CCCCCN1C=O.
What is the InChIKey of 2-(2-ethylphenyl)azepane-1-carbaldehyde?
The InChIKey is LAHRVCVKEUQZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-13-8-5-6-9-14(13)15-10-4-3-7-11-16(15)12-17/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3.
What are the key properties of 2-(2-ethylphenyl)azepane-1-carbaldehyde?
2-(2-ethylphenyl)azepane-1-carbaldehyde has a molecular weight of 231.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)azepane-1-carbaldehyde is sourced from PubChem (CID 146193885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).