4-amino-2-(2-chlorophenyl)butanal

C10H12ClNO — CID 134207919

IUPAC4-amino-2-(2-chlorophenyl)butanal
SMILESNCCC(C=O)c1ccccc1Cl
InChIInChI=1S/C10H12ClNO/c11-10-4-2-1-3-9(10)8(7-13)5-6-12/h1-4,7-8H,5-6,12H2
InChIKeyRLMONUWLKXUAIQ-UHFFFAOYSA-N
MW197.67 g/mol
LogP1.97
Rot. Bonds4

About 4-amino-2-(2-chlorophenyl)butanal

4-amino-2-(2-chlorophenyl)butanal (PubChem CID 134207919) has the molecular formula C10H12ClNO and a molecular weight of 197.67 g/mol. Its IUPAC name is 4-amino-2-(2-chlorophenyl)butanal.

Molecular Properties

Compound Name4-amino-2-(2-chlorophenyl)butanal
PubChem CID134207919
Molecular FormulaC10H12ClNO
Molecular Weight197.67 g/mol
Exact Mass197.06
IUPAC Name4-amino-2-(2-chlorophenyl)butanal
SMILESNCCC(C=O)c1ccccc1Cl
InChIInChI=1S/C10H12ClNO/c11-10-4-2-1-3-9(10)8(7-13)5-6-12/h1-4,7-8H,5-6,12H2
InChIKeyRLMONUWLKXUAIQ-UHFFFAOYSA-N
XLogP1.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.97
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-(2-chlorophenyl)-4-fluorobutan-1-amine
CID 115022437
3-(2-chlorophenyl)-4,4-dimethylpentan-1-amine
CID 82080937
3-(2-chlorophenyl)-3-(4-chlorophenyl)propan-1-amine
CID 154175040
(3S)-4-amino-3-(2-chlorophenyl)butanal
CID 170430906
3-(2-chlorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 115046614
4-amino-2-(2-chlorophenyl)-N,N-diethylbutanamide
CID 112517449
(1R)-2-amino-1-(2-chlorophenyl)ethanol;hydrochloride
CID 70700860
(1R)-1-(2,3-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171204529
5-chloro-2-(2-chloro-4-fluorophenyl)pentanal
CID 126693047
1-(2-chlorophenyl)-2-oxoethanesulfonic acid
CID 54513832
(2R)-2-[(4-amino-2-methylbutanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315289
2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal
CID 145289417

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-chlorophenyl)butanal?
The IUPAC name of 4-amino-2-(2-chlorophenyl)butanal (CID 134207919) is 4-amino-2-(2-chlorophenyl)butanal.
What is the SMILES notation for 4-amino-2-(2-chlorophenyl)butanal?
The canonical SMILES for 4-amino-2-(2-chlorophenyl)butanal is NCCC(C=O)c1ccccc1Cl.
What is the InChIKey of 4-amino-2-(2-chlorophenyl)butanal?
The InChIKey is RLMONUWLKXUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c11-10-4-2-1-3-9(10)8(7-13)5-6-12/h1-4,7-8H,5-6,12H2.
What are the key properties of 4-amino-2-(2-chlorophenyl)butanal?
4-amino-2-(2-chlorophenyl)butanal has a molecular weight of 197.67 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-chlorophenyl)butanal is sourced from PubChem (CID 134207919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).