3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde

C14H18ClNO — CID 81144951

IUPAC3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde
SMILESCCCN(CC1CC1)c1ccc(C=O)cc1Cl
InChIInChI=1S/C14H18ClNO/c1-2-7-16(9-11-3-4-11)14-6-5-12(10-17)8-13(14)15/h5-6,8,10-11H,2-4,7,9H2,1H3
InChIKeyZGUQBLMBGPHYTQ-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.78
Rot. Bonds6

About 3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde

3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde (PubChem CID 81144951) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde
PubChem CID81144951
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde
SMILESCCCN(CC1CC1)c1ccc(C=O)cc1Cl
InChIInChI=1S/C14H18ClNO/c1-2-7-16(9-11-3-4-11)14-6-5-12(10-17)8-13(14)15/h5-6,8,10-11H,2-4,7,9H2,1H3
InChIKeyZGUQBLMBGPHYTQ-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
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-[cyclopropylmethyl(propyl)amino]benzaldehyde?
The IUPAC name of 3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde (CID 81144951) is 3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde?
The canonical SMILES for 3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde is CCCN(CC1CC1)c1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde?
The InChIKey is ZGUQBLMBGPHYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-2-7-16(9-11-3-4-11)14-6-5-12(10-17)8-13(14)15/h5-6,8,10-11H,2-4,7,9H2,1H3.
What are the key properties of 3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde?
3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde has a molecular weight of 251.76 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-[cyclopropylmethyl(propyl)amino]benzaldehyde is sourced from PubChem (CID 81144951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).