1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one

C16H23N3O2 — CID 80579823

IUPAC1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(CCCOc2cccc(CN)c2)c1=O
InChIInChI=1S/C16H23N3O2/c1-2-7-18-9-10-19(16(18)20)8-4-11-21-15-6-3-5-14(12-15)13-17/h3,5-6,9-10,12H,2,4,7-8,11,13,17H2,1H3
InChIKeyPKGUMGOLYJFMKO-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.99
Rot. Bonds8

About 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one

1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one (PubChem CID 80579823) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one.

Molecular Properties

Compound Name1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one
PubChem CID80579823
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(CCCOc2cccc(CN)c2)c1=O
InChIInChI=1S/C16H23N3O2/c1-2-7-18-9-10-19(16(18)20)8-4-11-21-15-6-3-5-14(12-15)13-17/h3,5-6,9-10,12H,2,4,7-8,11,13,17H2,1H3
InChIKeyPKGUMGOLYJFMKO-UHFFFAOYSA-N
XLogP1.99
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
1-[3-(3-aminophenoxy)propyl]-3-methylimidazol-2-one
CID 80579175
(3-hept-3-ynoxyphenyl)methanamine
CID 68777046
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 167192586
3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834885
5-[3-(aminomethyl)phenoxy]pentan-1-ol
CID 62228589
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116
4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one
CID 102888609
[3-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]methanamine
CID 114462596
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one?
The IUPAC name of 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one (CID 80579823) is 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one.
What is the SMILES notation for 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one?
The canonical SMILES for 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one is CCCn1ccn(CCCOc2cccc(CN)c2)c1=O.
What is the InChIKey of 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one?
The InChIKey is PKGUMGOLYJFMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-7-18-9-10-19(16(18)20)8-4-11-21-15-6-3-5-14(12-15)13-17/h3,5-6,9-10,12H,2,4,7-8,11,13,17H2,1H3.
What are the key properties of 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one?
1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one has a molecular weight of 289.38 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one is sourced from PubChem (CID 80579823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).