4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde

C17H24ClNO — CID 114844447

IUPAC4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde
SMILESCC(C)CCN(c1cc(Cl)ccc1C=O)C1CCCC1
InChIInChI=1S/C17H24ClNO/c1-13(2)9-10-19(16-5-3-4-6-16)17-11-15(18)8-7-14(17)12-20/h7-8,11-13,16H,3-6,9-10H2,1-2H3
InChIKeyIIQWKWGDMKGNTD-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.95
Rot. Bonds6

About 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde

4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde (PubChem CID 114844447) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde
PubChem CID114844447
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde
SMILESCC(C)CCN(c1cc(Cl)ccc1C=O)C1CCCC1
InChIInChI=1S/C17H24ClNO/c1-13(2)9-10-19(16-5-3-4-6-16)17-11-15(18)8-7-14(17)12-20/h7-8,11-13,16H,3-6,9-10H2,1-2H3
InChIKeyIIQWKWGDMKGNTD-UHFFFAOYSA-N
XLogP4.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde?
The IUPAC name of 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde (CID 114844447) is 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde?
The canonical SMILES for 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde is CC(C)CCN(c1cc(Cl)ccc1C=O)C1CCCC1.
What is the InChIKey of 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde?
The InChIKey is IIQWKWGDMKGNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-13(2)9-10-19(16-5-3-4-6-16)17-11-15(18)8-7-14(17)12-20/h7-8,11-13,16H,3-6,9-10H2,1-2H3.
What are the key properties of 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde?
4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde has a molecular weight of 293.84 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde is sourced from PubChem (CID 114844447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).