4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde

C16H23NO — CID 104690453

IUPAC4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde
SMILESCCC1CCCCCN1c1ccc(C=O)c(C)c1
InChIInChI=1S/C16H23NO/c1-3-15-7-5-4-6-10-17(15)16-9-8-14(12-18)13(2)11-16/h8-9,11-12,15H,3-7,10H2,1-2H3
InChIKeyDRIZHOLGAKQAAJ-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.97
Rot. Bonds3

About 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde

4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde (PubChem CID 104690453) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde
PubChem CID104690453
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde
SMILESCCC1CCCCCN1c1ccc(C=O)c(C)c1
InChIInChI=1S/C16H23NO/c1-3-15-7-5-4-6-10-17(15)16-9-8-14(12-18)13(2)11-16/h8-9,11-12,15H,3-7,10H2,1-2H3
InChIKeyDRIZHOLGAKQAAJ-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylpiperidin-1-yl)-2-methylbenzaldehyde
CID 55038666
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbenzaldehyde
CID 62888082
4-(2-ethylazepan-1-yl)-2-methylaniline
CID 104688805
[4-(2-ethylazepan-1-yl)-2-methylphenyl]methanamine
CID 104688921
2-methyl-4-(2-methylpyrrolidin-1-yl)benzaldehyde
CID 62135927
4-bromo-2-(2-ethylpiperidin-1-yl)benzaldehyde
CID 43266612
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958
4-(2-ethylpyrrolidin-1-yl)-2-methylaniline
CID 60974665
N-[[4-(2-ethylazepan-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 104690769
5-chloro-2-(2-ethylpiperidin-1-yl)benzaldehyde
CID 114843917
(E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 83044280
6-(2-ethylpiperidin-1-yl)-3-hydroxy-1-methyl-3H-indol-2-one
CID 81308996

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde?
The IUPAC name of 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde (CID 104690453) is 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde.
What is the SMILES notation for 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde?
The canonical SMILES for 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde is CCC1CCCCCN1c1ccc(C=O)c(C)c1.
What is the InChIKey of 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde?
The InChIKey is DRIZHOLGAKQAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-15-7-5-4-6-10-17(15)16-9-8-14(12-18)13(2)11-16/h8-9,11-12,15H,3-7,10H2,1-2H3.
What are the key properties of 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde?
4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde has a molecular weight of 245.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde is sourced from PubChem (CID 104690453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).