4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one

C16H25N3O2 — CID 102888609

IUPAC4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CCCOc2cccc(CN)c2)CC1=O
InChIInChI=1S/C16H25N3O2/c1-18-7-3-8-19(13-16(18)20)9-4-10-21-15-6-2-5-14(11-15)12-17/h2,5-6,11H,3-4,7-10,12-13,17H2,1H3
InChIKeyDKTCQHCPRPYWLW-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.08
Rot. Bonds6

About 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one

4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888609) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888609
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CCCOc2cccc(CN)c2)CC1=O
InChIInChI=1S/C16H25N3O2/c1-18-7-3-8-19(13-16(18)20)9-4-10-21-15-6-2-5-14(11-15)12-17/h2,5-6,11H,3-4,7-10,12-13,17H2,1H3
InChIKeyDKTCQHCPRPYWLW-UHFFFAOYSA-N
XLogP1.08
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
CID 43253676
2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 54961021
[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559129
[3-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]methanamine
CID 114462596
1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one
CID 80579823
3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834885
[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]methanamine
CID 63623878
4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one
CID 64695183
[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253311
[3-(2-piperazin-1-ylethoxy)phenyl]methanamine
CID 143132043
1-[2-[3-(aminomethyl)phenoxy]ethyl]-3-methylpiperidin-4-ol
CID 114678030
4-[2-[3-(aminomethyl)phenoxy]ethyl]morpholin-3-one
CID 79469073

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one (CID 102888609) is 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(CCCOc2cccc(CN)c2)CC1=O.
What is the InChIKey of 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is DKTCQHCPRPYWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-18-7-3-8-19(13-16(18)20)9-4-10-21-15-6-2-5-14(11-15)12-17/h2,5-6,11H,3-4,7-10,12-13,17H2,1H3.
What are the key properties of 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one?
4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 291.39 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).