3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde

C14H20ClNO — CID 81145822

IUPAC3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde
SMILESCC(C)CN(c1ccc(C=O)cc1Cl)C(C)C
InChIInChI=1S/C14H20ClNO/c1-10(2)8-16(11(3)4)14-6-5-12(9-17)7-13(14)15/h5-7,9-11H,8H2,1-4H3
InChIKeyBEJCJAJRZFRPQH-UHFFFAOYSA-N
MW253.77 g/mol
LogP4.02
Rot. Bonds5

About 3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde

3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde (PubChem CID 81145822) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde
PubChem CID81145822
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde
SMILESCC(C)CN(c1ccc(C=O)cc1Cl)C(C)C
InChIInChI=1S/C14H20ClNO/c1-10(2)8-16(11(3)4)14-6-5-12(9-17)7-13(14)15/h5-7,9-11H,8H2,1-4H3
InChIKeyBEJCJAJRZFRPQH-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 54.02
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-[2-methylpropyl(propan-2-yl)amino]benzaldehyde?
The IUPAC name of 3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde (CID 81145822) is 3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde?
The canonical SMILES for 3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde is CC(C)CN(c1ccc(C=O)cc1Cl)C(C)C.
What is the InChIKey of 3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde?
The InChIKey is BEJCJAJRZFRPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10(2)8-16(11(3)4)14-6-5-12(9-17)7-13(14)15/h5-7,9-11H,8H2,1-4H3.
What are the key properties of 3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde?
3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde has a molecular weight of 253.77 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde is sourced from PubChem (CID 81145822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).