4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde

C17H27NO — CID 138614378

IUPAC4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde
SMILESCCCC(CC)(CCNC)c1ccc(C=O)cc1C
InChIInChI=1S/C17H27NO/c1-5-9-17(6-2,10-11-18-4)16-8-7-15(13-19)12-14(16)3/h7-8,12-13,18H,5-6,9-11H2,1-4H3
InChIKeyIGEVZNJAWQCUBI-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.86
Rot. Bonds8

About 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde

4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde (PubChem CID 138614378) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde
PubChem CID138614378
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde
SMILESCCCC(CC)(CCNC)c1ccc(C=O)cc1C
InChIInChI=1S/C17H27NO/c1-5-9-17(6-2,10-11-18-4)16-8-7-15(13-19)12-14(16)3/h7-8,12-13,18H,5-6,9-11H2,1-4H3
InChIKeyIGEVZNJAWQCUBI-UHFFFAOYSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-methylbenzaldehyde;butane;ethane
CID 143664770
3-tert-butyl-4-methylbenzaldehyde
CID 82644204
4-methyl-3-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169473520
3-butoxy-4-methylbenzaldehyde
CID 91636264
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
2-(3,4-dimethylphenyl)-N-ethyl-2-propylpentan-1-amine
CID 63511272
4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde
CID 157176627
CID 142080212
CID 142080212
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
4-(bromomethyl)-3-methylbenzaldehyde
CID 134217544
N-(4-formyl-2-methylphenyl)formamide
CID 144615218
4-methyl-3-(4-propoxyphenoxy)benzaldehyde
CID 105405469

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde?
The IUPAC name of 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde (CID 138614378) is 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde is CCCC(CC)(CCNC)c1ccc(C=O)cc1C.
What is the InChIKey of 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde?
The InChIKey is IGEVZNJAWQCUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-9-17(6-2,10-11-18-4)16-8-7-15(13-19)12-14(16)3/h7-8,12-13,18H,5-6,9-11H2,1-4H3.
What are the key properties of 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde?
4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde has a molecular weight of 261.41 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-1-(methylamino)hexan-3-yl]-3-methylbenzaldehyde is sourced from PubChem (CID 138614378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).