3-[4-(benzylamino)-2-methylphenyl]propanal

C17H19NO — CID 57043573

IUPAC3-[4-(benzylamino)-2-methylphenyl]propanal
SMILESCc1cc(NCc2ccccc2)ccc1CCC=O
InChIInChI=1S/C17H19NO/c1-14-12-17(10-9-16(14)8-5-11-19)18-13-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13H2,1H3
InChIKeyLDGUGVJPEXVSKY-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.74
Rot. Bonds6

About 3-[4-(benzylamino)-2-methylphenyl]propanal

3-[4-(benzylamino)-2-methylphenyl]propanal (PubChem CID 57043573) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-[4-(benzylamino)-2-methylphenyl]propanal.

Molecular Properties

Compound Name3-[4-(benzylamino)-2-methylphenyl]propanal
PubChem CID57043573
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name3-[4-(benzylamino)-2-methylphenyl]propanal
SMILESCc1cc(NCc2ccccc2)ccc1CCC=O
InChIInChI=1S/C17H19NO/c1-14-12-17(10-9-16(14)8-5-11-19)18-13-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13H2,1H3
InChIKeyLDGUGVJPEXVSKY-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(benzylamino)-2-methylphenyl]propanoic acid
CID 70074103
4-ethyl-3-methyl-N-(2-phenylethyl)aniline
CID 114250118
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N-[(4-chlorophenyl)methyl]-4-ethyl-3-methylaniline
CID 114250109
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
3-(2-methylphenyl)propanal
CID 15191870
N-benzyl-4-bromo-3,5-dimethylaniline
CID 107572244
4-(benzylamino)-2-methoxybenzaldehyde
CID 54461880
N-[(2-aminophenyl)methyl]-4-ethyl-3-methylaniline
CID 114250110
3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal
CID 139329715
3-ethyl-4-methyl-N-(2-phenylethyl)aniline
CID 114250176
N-benzyl-3,4-difluoroaniline
CID 21321396

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-2-methylphenyl]propanal?
The IUPAC name of 3-[4-(benzylamino)-2-methylphenyl]propanal (CID 57043573) is 3-[4-(benzylamino)-2-methylphenyl]propanal.
What is the SMILES notation for 3-[4-(benzylamino)-2-methylphenyl]propanal?
The canonical SMILES for 3-[4-(benzylamino)-2-methylphenyl]propanal is Cc1cc(NCc2ccccc2)ccc1CCC=O.
What is the InChIKey of 3-[4-(benzylamino)-2-methylphenyl]propanal?
The InChIKey is LDGUGVJPEXVSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-14-12-17(10-9-16(14)8-5-11-19)18-13-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13H2,1H3.
What are the key properties of 3-[4-(benzylamino)-2-methylphenyl]propanal?
3-[4-(benzylamino)-2-methylphenyl]propanal has a molecular weight of 253.34 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-2-methylphenyl]propanal is sourced from PubChem (CID 57043573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).