5-(4-methylanilino)pentanal

C12H17NO — CID 89217806

IUPAC5-(4-methylanilino)pentanal
SMILESCc1ccc(NCCCCC=O)cc1
InChIInChI=1S/C12H17NO/c1-11-5-7-12(8-6-11)13-9-3-2-4-10-14/h5-8,10,13H,2-4,9H2,1H3
InChIKeyGBEFLAYIHMRQCY-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.78
Rot. Bonds6

About 5-(4-methylanilino)pentanal

5-(4-methylanilino)pentanal (PubChem CID 89217806) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5-(4-methylanilino)pentanal.

Molecular Properties

Compound Name5-(4-methylanilino)pentanal
PubChem CID89217806
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5-(4-methylanilino)pentanal
SMILESCc1ccc(NCCCCC=O)cc1
InChIInChI=1S/C12H17NO/c1-11-5-7-12(8-6-11)13-9-3-2-4-10-14/h5-8,10,13H,2-4,9H2,1H3
InChIKeyGBEFLAYIHMRQCY-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-methylanilino)pentanal 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

N-hexa-4,5-dienyl-4-methylaniline
CID 138968734
6-[3-(dimethylamino)-4-methylanilino]hexanal
CID 88587221
4-methyl-N-octylaniline
CID 11816856
6-(4-benzoylanilino)hexanal
CID 100969880
4-(4-methylanilino)butane-1-sulfinic acid
CID 143223899
ethene;hexanal;1,4-xylene
CID 145294494
6-(4-methylanilino)hexyl acetate
CID 142531812
2-(4-methylanilino)ethanethiol
CID 13460852
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
2,2-dimethyl-N-[3-(4-methylanilino)propyl]propanamide
CID 10634314
N-(4-chloro-4,4-difluorobutyl)-4-methylaniline
CID 67832575
N-(3-ethoxypropyl)-4-methylaniline
CID 65176643

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylanilino)pentanal?
The IUPAC name of 5-(4-methylanilino)pentanal (CID 89217806) is 5-(4-methylanilino)pentanal.
What is the SMILES notation for 5-(4-methylanilino)pentanal?
The canonical SMILES for 5-(4-methylanilino)pentanal is Cc1ccc(NCCCCC=O)cc1.
What is the InChIKey of 5-(4-methylanilino)pentanal?
The InChIKey is GBEFLAYIHMRQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-11-5-7-12(8-6-11)13-9-3-2-4-10-14/h5-8,10,13H,2-4,9H2,1H3.
What are the key properties of 5-(4-methylanilino)pentanal?
5-(4-methylanilino)pentanal has a molecular weight of 191.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylanilino)pentanal is sourced from PubChem (CID 89217806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).