3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one

C14H21N3O — CID 115341158

IUPAC3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one
SMILESNc1cccc(CCC(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H21N3O/c15-13-4-1-3-12(11-13)5-6-14(18)17-9-2-7-16-8-10-17/h1,3-4,11,16H,2,5-10,15H2
InChIKeyPVIPLWDBTRWDOW-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.02
Rot. Bonds3

About 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one

3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one (PubChem CID 115341158) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one
PubChem CID115341158
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one
SMILESNc1cccc(CCC(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H21N3O/c15-13-4-1-3-12(11-13)5-6-14(18)17-9-2-7-16-8-10-17/h1,3-4,11,16H,2,5-10,15H2
InChIKeyPVIPLWDBTRWDOW-UHFFFAOYSA-N
XLogP1.02
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43309005
3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 82153341
3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103495477
3-(3-aminophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66369331
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
CID 83925366
3-(3-phenoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83951681
methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
CID 115533094
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448
3-(2-piperazin-1-ylethyl)aniline
CID 82071066
3-(3-aminophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)propan-1-one
CID 107210628
3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489256

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one (CID 115341158) is 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one is Nc1cccc(CCC(=O)N2CCCNCC2)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
The InChIKey is PVIPLWDBTRWDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c15-13-4-1-3-12(11-13)5-6-14(18)17-9-2-7-16-8-10-17/h1,3-4,11,16H,2,5-10,15H2.
What are the key properties of 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 115341158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).