3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one

C19H31N3O — CID 39113473

IUPAC3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one
SMILESCCN(CC)c1ccc(CCC(=O)N2CCCCCC2)cc1N
InChIInChI=1S/C19H31N3O/c1-3-21(4-2)18-11-9-16(15-17(18)20)10-12-19(23)22-13-7-5-6-8-14-22/h9,11,15H,3-8,10,12-14,20H2,1-2H3
InChIKeyHNXACUHGQZXGDC-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.45
Rot. Bonds6

About 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one

3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one (PubChem CID 39113473) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one
PubChem CID39113473
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one
SMILESCCN(CC)c1ccc(CCC(=O)N2CCCCCC2)cc1N
InChIInChI=1S/C19H31N3O/c1-3-21(4-2)18-11-9-16(15-17(18)20)10-12-19(23)22-13-7-5-6-8-14-22/h9,11,15H,3-8,10,12-14,20H2,1-2H3
InChIKeyHNXACUHGQZXGDC-UHFFFAOYSA-N
XLogP3.45
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82070972
3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
CID 82153351
3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
CID 82153393
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
3-[3-amino-4-(diethylamino)phenyl]-N-(2-methylpropyl)propanamide
CID 39112436
3-(4-chloro-3-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 145472611
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82070956
3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 82153341
3-(2,3-dihydro-1H-isoindol-5-yl)-1-piperidin-1-ylpropan-1-one
CID 115104716
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1-ethylindol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 71819831

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one (CID 39113473) is 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one is CCN(CC)c1ccc(CCC(=O)N2CCCCCC2)cc1N.
What is the InChIKey of 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one?
The InChIKey is HNXACUHGQZXGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-3-21(4-2)18-11-9-16(15-17(18)20)10-12-19(23)22-13-7-5-6-8-14-22/h9,11,15H,3-8,10,12-14,20H2,1-2H3.
What are the key properties of 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one?
3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one has a molecular weight of 317.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 39113473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).