1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C15H20N2O — CID 114238791

IUPAC1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1cccc(CNC2CC(=O)N3CCCC23)c1
InChIInChI=1S/C15H20N2O/c1-11-4-2-5-12(8-11)10-16-13-9-15(18)17-7-3-6-14(13)17/h2,4-5,8,13-14,16H,3,6-7,9-10H2,1H3
InChIKeyGUKLRIYMTIPEEN-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.85
Rot. Bonds3

About 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 114238791) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID114238791
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1cccc(CNC2CC(=O)N3CCCC23)c1
InChIInChI=1S/C15H20N2O/c1-11-4-2-5-12(8-11)10-16-13-9-15(18)17-7-3-6-14(13)17/h2,4-5,8,13-14,16H,3,6-7,9-10H2,1H3
InChIKeyGUKLRIYMTIPEEN-UHFFFAOYSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6S,10aS)-N-(diphenylmethyl)-5-oxo-6-[(2S)-2-(pyrrolidin-1-yl)butanamido]-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138066
(3S,6S,10aS)-6-[(2S)-2-aminopropanamido]-N-benzyl-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138059
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25173742
(5S,8S,10aR)-N-benzhydryl-3-methyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25180121
2-[3-(Acetylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 44399492
(3S,5S)-N-benzyl-5-(pyrrolidin-1-ylcarbonyl)pyrrolidine-3-carboxamide
CID 23646021
2-(3-Aminomethyl-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 44399379
((3R,4R)-1-(3,4-difluorobenzyl)-4-aminopyrrolidin-3-yl)(pyrrolidin-1-yl)methanone
CID 44443336
N-((S)-3-((3aR,6aS)-5-acetylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)cyclopentanecarboxamide
CID 46888498
4-Amino-1-benzylpyrrolidin-2-one
CID 11332961
3-Amino-1-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 76167485
4-Amino-1-benzylpyrrolidin-2-one hydrochloride
CID 18541766

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 114238791) is 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is Cc1cccc(CNC2CC(=O)N3CCCC23)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is GUKLRIYMTIPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-4-2-5-12(8-11)10-16-13-9-15(18)17-7-3-6-14(13)17/h2,4-5,8,13-14,16H,3,6-7,9-10H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 244.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 114238791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).