3-imino-2-(4-methylphenyl)propanal

C10H11NO — CID 130024776

IUPAC3-imino-2-(4-methylphenyl)propanal
SMILES[H]/N=C/C(C=O)c1ccc(C)cc1
InChIInChI=1S/C10H11NO/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,10-11H,1H3/b11-6+
InChIKeyKDBPZUXYNNWNHM-IZZDOVSWSA-N
MW161.20 g/mol
LogP1.93
Rot. Bonds3

About 3-imino-2-(4-methylphenyl)propanal

3-imino-2-(4-methylphenyl)propanal (PubChem CID 130024776) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-imino-2-(4-methylphenyl)propanal.

Molecular Properties

Compound Name3-imino-2-(4-methylphenyl)propanal
PubChem CID130024776
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-imino-2-(4-methylphenyl)propanal
SMILES[H]/N=C/C(C=O)c1ccc(C)cc1
InChIInChI=1S/C10H11NO/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,10-11H,1H3/b11-6+
InChIKeyKDBPZUXYNNWNHM-IZZDOVSWSA-N
XLogP1.93
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)propanedial
CID 2736930
2,2-bis(4-methylphenyl)acetaldehyde
CID 10867935
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
(2S)-2-hydroxy-2-(4-methylphenyl)acetaldehyde
CID 130026128
2-(4-aminophenyl)propanedial
CID 88579196
ethane;N-ethylformamide;1-methyl-4-propan-2-ylbenzene
CID 143709608
2-(4-methylphenyl)-3-(propan-2-ylamino)propanal
CID 91120668
6-(1-imino-3-methyliminopropan-2-yl)-2-(4-methylphenyl)pyridin-3-ol
CID 91284942
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
N,N-diamino-1,1-bis(4-methylphenyl)methanamine
CID 171061386
2-(4-amino-3-methylphenyl)propanal
CID 88582796
N-[(R)-(4-methylphenyl)-phenylmethyl]formamide
CID 2119878

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-(4-methylphenyl)propanal?
The IUPAC name of 3-imino-2-(4-methylphenyl)propanal (CID 130024776) is 3-imino-2-(4-methylphenyl)propanal.
What is the SMILES notation for 3-imino-2-(4-methylphenyl)propanal?
The canonical SMILES for 3-imino-2-(4-methylphenyl)propanal is [H]/N=C/C(C=O)c1ccc(C)cc1.
What is the InChIKey of 3-imino-2-(4-methylphenyl)propanal?
The InChIKey is KDBPZUXYNNWNHM-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H11NO/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,10-11H,1H3/b11-6+.
What are the key properties of 3-imino-2-(4-methylphenyl)propanal?
3-imino-2-(4-methylphenyl)propanal has a molecular weight of 161.20 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-(4-methylphenyl)propanal is sourced from PubChem (CID 130024776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).