3-(4-chlorophenyl)-4-(ethylamino)butanal

C12H16ClNO — CID 89108234

IUPAC3-(4-chlorophenyl)-4-(ethylamino)butanal
SMILESCCNCC(CC=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-2-14-9-11(7-8-15)10-3-5-12(13)6-4-10/h3-6,8,11,14H,2,7,9H2,1H3
InChIKeyZGCUZUJCQYRFKH-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.62
Rot. Bonds6

About 3-(4-chlorophenyl)-4-(ethylamino)butanal

3-(4-chlorophenyl)-4-(ethylamino)butanal (PubChem CID 89108234) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(ethylamino)butanal.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(ethylamino)butanal
PubChem CID89108234
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-(4-chlorophenyl)-4-(ethylamino)butanal
SMILESCCNCC(CC=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-2-14-9-11(7-8-15)10-3-5-12(13)6-4-10/h3-6,8,11,14H,2,7,9H2,1H3
InChIKeyZGCUZUJCQYRFKH-UHFFFAOYSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.62
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-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
2-(4-chlorophenyl)-N,4-diethylhexan-1-amine
CID 82930759
2-(4-chlorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 79441863
2-(4-chlorophenyl)-3-(2,6-difluorophenyl)-N-ethylpropan-1-amine
CID 114933720
3-(4-chlorophenyl)hex-5-enal
CID 132510864
4-tert-butylsulfonyl-2-(4-chlorophenyl)-N-ethylbutan-1-amine
CID 106730140
3-(4-fluorophenyl)-4-(methylamino)butanal
CID 59011239
2-(4-chlorophenyl)-N-ethyl-3-(5-ethylthiophen-2-yl)propan-1-amine
CID 79441550
3-(2-bromophenyl)-2-(4-chlorophenyl)-N-ethylpropan-1-amine
CID 79441626
2-(4-chlorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 66436507
3-(2,5-dichlorophenyl)-N-ethyl-2-(4-methylphenyl)propan-1-amine
CID 79430391
2-(4-chlorophenyl)-N-ethyl-3-(3-ethyl-1-methylpyrazol-5-yl)propan-1-amine
CID 79433325

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(ethylamino)butanal?
The IUPAC name of 3-(4-chlorophenyl)-4-(ethylamino)butanal (CID 89108234) is 3-(4-chlorophenyl)-4-(ethylamino)butanal.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(ethylamino)butanal?
The canonical SMILES for 3-(4-chlorophenyl)-4-(ethylamino)butanal is CCNCC(CC=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(ethylamino)butanal?
The InChIKey is ZGCUZUJCQYRFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-2-14-9-11(7-8-15)10-3-5-12(13)6-4-10/h3-6,8,11,14H,2,7,9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(ethylamino)butanal?
3-(4-chlorophenyl)-4-(ethylamino)butanal has a molecular weight of 225.72 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(ethylamino)butanal is sourced from PubChem (CID 89108234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).