3-chloro-4-(dipropylamino)benzaldehyde

C13H18ClNO — CID 81145685

IUPAC3-chloro-4-(dipropylamino)benzaldehyde
SMILESCCCN(CCC)c1ccc(C=O)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-7-15(8-4-2)13-6-5-11(10-16)9-12(13)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyOMRLVJXGCODSRT-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.78
Rot. Bonds6

About 3-chloro-4-(dipropylamino)benzaldehyde

3-chloro-4-(dipropylamino)benzaldehyde (PubChem CID 81145685) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-4-(dipropylamino)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(dipropylamino)benzaldehyde
PubChem CID81145685
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-chloro-4-(dipropylamino)benzaldehyde
SMILESCCCN(CCC)c1ccc(C=O)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-7-15(8-4-2)13-6-5-11(10-16)9-12(13)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyOMRLVJXGCODSRT-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.78
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 3-chloro-4-(dipropylamino)benzaldehyde?
The IUPAC name of 3-chloro-4-(dipropylamino)benzaldehyde (CID 81145685) is 3-chloro-4-(dipropylamino)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(dipropylamino)benzaldehyde?
The canonical SMILES for 3-chloro-4-(dipropylamino)benzaldehyde is CCCN(CCC)c1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-(dipropylamino)benzaldehyde?
The InChIKey is OMRLVJXGCODSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-7-15(8-4-2)13-6-5-11(10-16)9-12(13)14/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-(dipropylamino)benzaldehyde?
3-chloro-4-(dipropylamino)benzaldehyde has a molecular weight of 239.75 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(dipropylamino)benzaldehyde is sourced from PubChem (CID 81145685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).