[6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone

C22H23NO — CID 175755614

IUPAC[6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESCCCC1(c2ccc(N)cc2)C=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C22H23NO/c1-2-15-22(18-11-13-19(23)14-12-18)16-7-6-10-20(22)21(24)17-8-4-3-5-9-17/h3-14,16,20H,2,15,23H2,1H3
InChIKeyDJXKNSAOQPYJOX-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.93
Rot. Bonds5

About [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone

[6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone (PubChem CID 175755614) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone
PubChem CID175755614
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name[6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESCCCC1(c2ccc(N)cc2)C=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C22H23NO/c1-2-15-22(18-11-13-19(23)14-12-18)16-7-6-10-20(22)21(24)17-8-4-3-5-9-17/h3-14,16,20H,2,15,23H2,1H3
InChIKeyDJXKNSAOQPYJOX-UHFFFAOYSA-N
XLogP4.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773
(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 160596200
2-(6-hydroxy-1-propylcyclohexa-2,4-dien-1-yl)phenol
CID 88608813
(6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 172708153
3-[(1R)-6-amino-1-phenylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 172683358
(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 67766538
(4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one
CID 11053016
pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate
CID 139822832
(4-aminophenyl)-phenylmethanone
CID 14346
4-amino-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6392052
(4-aminophenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66478608

Frequently Asked Questions

What is the IUPAC name of [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone?
The IUPAC name of [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone (CID 175755614) is [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone?
The canonical SMILES for [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone is CCCC1(c2ccc(N)cc2)C=CC=CC1C(=O)c1ccccc1.
What is the InChIKey of [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone?
The InChIKey is DJXKNSAOQPYJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c1-2-15-22(18-11-13-19(23)14-12-18)16-7-6-10-20(22)21(24)17-8-4-3-5-9-17/h3-14,16,20H,2,15,23H2,1H3.
What are the key properties of [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone?
[6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone has a molecular weight of 317.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 175755614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).