4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde

C16H23NO — CID 78944541

IUPAC4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde
SMILESCc1cc(N(CCC(C)C)C2CC2)ccc1C=O
InChIInChI=1S/C16H23NO/c1-12(2)8-9-17(15-6-7-15)16-5-4-14(11-18)13(3)10-16/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyXTLSDNHFLCLYED-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.82
Rot. Bonds6

About 4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde

4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde (PubChem CID 78944541) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde
PubChem CID78944541
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde
SMILESCc1cc(N(CCC(C)C)C2CC2)ccc1C=O
InChIInChI=1S/C16H23NO/c1-12(2)8-9-17(15-6-7-15)16-5-4-14(11-18)13(3)10-16/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyXTLSDNHFLCLYED-UHFFFAOYSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.82
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-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde?
The IUPAC name of 4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde (CID 78944541) is 4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde?
The canonical SMILES for 4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde is Cc1cc(N(CCC(C)C)C2CC2)ccc1C=O.
What is the InChIKey of 4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde?
The InChIKey is XTLSDNHFLCLYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12(2)8-9-17(15-6-7-15)16-5-4-14(11-18)13(3)10-16/h4-5,10-12,15H,6-9H2,1-3H3.
What are the key properties of 4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde?
4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde has a molecular weight of 245.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde is sourced from PubChem (CID 78944541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).