3-(4-aminophenyl)butanal

C10H13NO — CID 143206837

IUPAC3-(4-aminophenyl)butanal
SMILESCC(CC=O)c1ccc(N)cc1
InChIInChI=1S/C10H13NO/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,7-8H,6,11H2,1H3
InChIKeySSVDUOLXGGKAGQ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.96
Rot. Bonds3

About 3-(4-aminophenyl)butanal

3-(4-aminophenyl)butanal (PubChem CID 143206837) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-(4-aminophenyl)butanal.

Molecular Properties

Compound Name3-(4-aminophenyl)butanal
PubChem CID143206837
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-(4-aminophenyl)butanal
SMILESCC(CC=O)c1ccc(N)cc1
InChIInChI=1S/C10H13NO/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,7-8H,6,11H2,1H3
InChIKeySSVDUOLXGGKAGQ-UHFFFAOYSA-N
XLogP1.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

aniline;ethane;3-phenylbutanal
CID 172564179
3-(4-iodophenyl)butanal
CID 101197273
(3R)-3-phenylbutanal
CID 10877278
3-(3-amino-4-bromophenyl)butanal
CID 117107539
3-[4-(diethylamino)phenyl]butanal
CID 117313265
aniline;3-methylbutanal
CID 88664127
3-[4-(2-methylprop-2-enyl)phenyl]butanal
CID 121334170
3-(2-aminoquinoxalin-6-yl)butanal
CID 117306806
3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal
CID 117338485
3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
CID 117334946
4-[1-(dimethylamino)propan-2-yl]aniline
CID 115015271
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)butanal?
The IUPAC name of 3-(4-aminophenyl)butanal (CID 143206837) is 3-(4-aminophenyl)butanal.
What is the SMILES notation for 3-(4-aminophenyl)butanal?
The canonical SMILES for 3-(4-aminophenyl)butanal is CC(CC=O)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)butanal?
The InChIKey is SSVDUOLXGGKAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,7-8H,6,11H2,1H3.
What are the key properties of 3-(4-aminophenyl)butanal?
3-(4-aminophenyl)butanal has a molecular weight of 163.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)butanal is sourced from PubChem (CID 143206837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).