3-[2-(1-methylazepan-4-yl)phenyl]butanal

C17H25NO — CID 117402999

IUPAC3-[2-(1-methylazepan-4-yl)phenyl]butanal
SMILESCC(CC=O)c1ccccc1C1CCCN(C)CC1
InChIInChI=1S/C17H25NO/c1-14(10-13-19)16-7-3-4-8-17(16)15-6-5-11-18(2)12-9-15/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3
InChIKeyXNMFHQRMTQFXIJ-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.58
Rot. Bonds4

About 3-[2-(1-methylazepan-4-yl)phenyl]butanal

3-[2-(1-methylazepan-4-yl)phenyl]butanal (PubChem CID 117402999) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-[2-(1-methylazepan-4-yl)phenyl]butanal.

Molecular Properties

Compound Name3-[2-(1-methylazepan-4-yl)phenyl]butanal
PubChem CID117402999
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-[2-(1-methylazepan-4-yl)phenyl]butanal
SMILESCC(CC=O)c1ccccc1C1CCCN(C)CC1
InChIInChI=1S/C17H25NO/c1-14(10-13-19)16-7-3-4-8-17(16)15-6-5-11-18(2)12-9-15/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3
InChIKeyXNMFHQRMTQFXIJ-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.58
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

3-[2-(1-methylazepan-4-yl)phenyl]butan-1-amine
CID 117405841
ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate
CID 117470740
[2-(1-methylazepan-4-yl)phenyl]methanamine
CID 83836854
3-(2-cyclopropylphenyl)-3-hydroxypropanal
CID 114795310
3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one
CID 117405758
N-methyl-2-[2-(1-methylazepan-4-yl)phenyl]ethanamine
CID 117369000
4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid
CID 117440756
3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal
CID 117438273
(2-cyclobutylphenyl)-(4-methylmorpholin-2-yl)methanamine
CID 114603817
(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetaldehyde
CID 173057877
2-[3-(1-methylazepan-4-yl)phenyl]propan-1-amine
CID 117368932
3-[2-[(dimethylamino)methyl]phenyl]butanal
CID 117293878

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylazepan-4-yl)phenyl]butanal?
The IUPAC name of 3-[2-(1-methylazepan-4-yl)phenyl]butanal (CID 117402999) is 3-[2-(1-methylazepan-4-yl)phenyl]butanal.
What is the SMILES notation for 3-[2-(1-methylazepan-4-yl)phenyl]butanal?
The canonical SMILES for 3-[2-(1-methylazepan-4-yl)phenyl]butanal is CC(CC=O)c1ccccc1C1CCCN(C)CC1.
What is the InChIKey of 3-[2-(1-methylazepan-4-yl)phenyl]butanal?
The InChIKey is XNMFHQRMTQFXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-14(10-13-19)16-7-3-4-8-17(16)15-6-5-11-18(2)12-9-15/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3.
What are the key properties of 3-[2-(1-methylazepan-4-yl)phenyl]butanal?
3-[2-(1-methylazepan-4-yl)phenyl]butanal has a molecular weight of 259.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylazepan-4-yl)phenyl]butanal is sourced from PubChem (CID 117402999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).