7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde

C15H19NO — CID 146193865

IUPAC7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde
SMILESCCc1ccccc1C1=CCCCCN1C=O
InChIInChI=1S/C15H19NO/c1-2-13-8-5-6-9-14(13)15-10-4-3-7-11-16(15)12-17/h5-6,8-10,12H,2-4,7,11H2,1H3
InChIKeyNCXIMFFSFGIOKB-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.23
Rot. Bonds3

About 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde

7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde (PubChem CID 146193865) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde.

Molecular Properties

Compound Name7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde
PubChem CID146193865
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde
SMILESCCc1ccccc1C1=CCCCCN1C=O
InChIInChI=1S/C15H19NO/c1-2-13-8-5-6-9-14(13)15-10-4-3-7-11-16(15)12-17/h5-6,8-10,12H,2-4,7,11H2,1H3
InChIKeyNCXIMFFSFGIOKB-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-diethylbenzene;propanal
CID 174478177
1,2-diethylbenzene;formamide
CID 157370947
1,2-diethylbenzene;hydrobromide
CID 174973685
6-(2-ethylphenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one
CID 153451756
2-(2-ethylphenyl)azepane-1-carbaldehyde
CID 146193885
3-bromo-1-ethyl-6-(2-ethylphenyl)-3,4-dihydropyridin-2-one
CID 153450543
1-(2,6-diethylphenyl)piperidine
CID 10608826
(2E)-2-butan-2-ylidenepiperidine-1-carbaldehyde
CID 142335849
1-(2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-ethylbenzene
CID 23015065
N-[(2-ethylphenyl)methyl]prop-2-yn-1-amine
CID 62392759
ethane;bis(1-ethyl-2-phenylbenzene);propane
CID 145452261
4-(3-ethyl-2-pyridinyl)piperazine-1-carbaldehyde
CID 177170624

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
The IUPAC name of 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde (CID 146193865) is 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde.
What is the SMILES notation for 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
The canonical SMILES for 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde is CCc1ccccc1C1=CCCCCN1C=O.
What is the InChIKey of 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
The InChIKey is NCXIMFFSFGIOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-2-13-8-5-6-9-14(13)15-10-4-3-7-11-16(15)12-17/h5-6,8-10,12H,2-4,7,11H2,1H3.
What are the key properties of 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde has a molecular weight of 229.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylphenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde is sourced from PubChem (CID 146193865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).