2-(4-methylphenyl)-3-(propan-2-ylamino)propanal

C13H19NO — CID 91120668

IUPAC2-(4-methylphenyl)-3-(propan-2-ylamino)propanal
SMILESCc1ccc(C(C=O)CNC(C)C)cc1
InChIInChI=1S/C13H19NO/c1-10(2)14-8-13(9-15)12-6-4-11(3)5-7-12/h4-7,9-10,13-14H,8H2,1-3H3
InChIKeyBCSAVEKMLLPZDQ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.28
Rot. Bonds5

About 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal

2-(4-methylphenyl)-3-(propan-2-ylamino)propanal (PubChem CID 91120668) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(propan-2-ylamino)propanal
PubChem CID91120668
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-(4-methylphenyl)-3-(propan-2-ylamino)propanal
SMILESCc1ccc(C(C=O)CNC(C)C)cc1
InChIInChI=1S/C13H19NO/c1-10(2)14-8-13(9-15)12-6-4-11(3)5-7-12/h4-7,9-10,13-14H,8H2,1-3H3
InChIKeyBCSAVEKMLLPZDQ-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.28
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

acetaldehyde;ethane;2-(4-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 143606802
2-(4-methylphenyl)propanedial
CID 2736930
2-(4-methylphenyl)-1-N-propan-2-ylbut-3-ene-1,3-diamine
CID 89000384
2,2-bis(4-methylphenyl)acetaldehyde
CID 10867935
N-[2-(3-methylbutoxy)-2-(4-methylphenyl)ethyl]propan-2-amine
CID 55036236
5-methoxy-2-(4-methylphenyl)-N-propan-2-ylpentan-1-amine
CID 79436710
(2S)-2-hydroxy-2-(4-methylphenyl)acetaldehyde
CID 130026128
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 91361825
ethane;N-ethylformamide;1-methyl-4-propan-2-ylbenzene
CID 143709608
2-N-ethyl-2-N-(4-methylphenyl)-1-N-propan-2-ylpropane-1,2-diamine
CID 55072258
3-(2-bicyclo[2.2.1]heptanyl)-2-(4-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 79563380

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal?
The IUPAC name of 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal (CID 91120668) is 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal.
What is the SMILES notation for 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal?
The canonical SMILES for 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal is Cc1ccc(C(C=O)CNC(C)C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal?
The InChIKey is BCSAVEKMLLPZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)14-8-13(9-15)12-6-4-11(3)5-7-12/h4-7,9-10,13-14H,8H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal?
2-(4-methylphenyl)-3-(propan-2-ylamino)propanal has a molecular weight of 205.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(propan-2-ylamino)propanal is sourced from PubChem (CID 91120668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).