3-amino-3-anilinopropanal

C9H12N2O — CID 57291252

IUPAC3-amino-3-anilinopropanal
SMILESNC(CC=O)Nc1ccccc1
InChIInChI=1S/C9H12N2O/c10-9(6-7-12)11-8-4-2-1-3-5-8/h1-5,7,9,11H,6,10H2
InChIKeyJYZYXLKBPCQJAP-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.97
Rot. Bonds4

About 3-amino-3-anilinopropanal

3-amino-3-anilinopropanal (PubChem CID 57291252) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-amino-3-anilinopropanal.

Molecular Properties

Compound Name3-amino-3-anilinopropanal
PubChem CID57291252
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-amino-3-anilinopropanal
SMILESNC(CC=O)Nc1ccccc1
InChIInChI=1S/C9H12N2O/c10-9(6-7-12)11-8-4-2-1-3-5-8/h1-5,7,9,11H,6,10H2
InChIKeyJYZYXLKBPCQJAP-UHFFFAOYSA-N
XLogP0.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-anilino-4-oxobutanoic acid
CID 154361840
3-amino-3-anilinopropan-1-ol
CID 174697333
(3R)-3-amino-3-phenylpropanal
CID 142843115
2-methoxy-1-N'-phenylethane-1,1-diamine
CID 139645747
N',N"-diphenylmethanetriamine
CID 89357309
4-N-(1-aminopropyl)-1-N-phenylbenzene-1,4-diamine
CID 66809670
3-(2-phenylhydrazinyl)butanal
CID 88651914
2-amino-2-anilinoacetamide
CID 69372465
4-N-phenylpentane-2,4-diamine
CID 156531414
aniline;3-methylbutanal
CID 88664127
(3R)-3-phenylbutanal
CID 10877278
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-anilinopropanal?
The IUPAC name of 3-amino-3-anilinopropanal (CID 57291252) is 3-amino-3-anilinopropanal.
What is the SMILES notation for 3-amino-3-anilinopropanal?
The canonical SMILES for 3-amino-3-anilinopropanal is NC(CC=O)Nc1ccccc1.
What is the InChIKey of 3-amino-3-anilinopropanal?
The InChIKey is JYZYXLKBPCQJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-9(6-7-12)11-8-4-2-1-3-5-8/h1-5,7,9,11H,6,10H2.
What are the key properties of 3-amino-3-anilinopropanal?
3-amino-3-anilinopropanal has a molecular weight of 164.21 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-anilinopropanal is sourced from PubChem (CID 57291252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).