1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one

C16H22N2O — CID 82623639

IUPAC1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
SMILESNCc1ccccc1C1CC(=O)N2CCCCCC12
InChIInChI=1S/C16H22N2O/c17-11-12-6-3-4-7-13(12)14-10-16(19)18-9-5-1-2-8-15(14)18/h3-4,6-7,14-15H,1-2,5,8-11,17H2
InChIKeyKBKKTPVNBMCXLY-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.40
Rot. Bonds2

About 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one

1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one (PubChem CID 82623639) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
PubChem CID82623639
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
SMILESNCc1ccccc1C1CC(=O)N2CCCCCC12
InChIInChI=1S/C16H22N2O/c17-11-12-6-3-4-7-13(12)14-10-16(19)18-9-5-1-2-8-15(14)18/h3-4,6-7,14-15H,1-2,5,8-11,17H2
InChIKeyKBKKTPVNBMCXLY-UHFFFAOYSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one with MolForge

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Related Compounds

3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid
CID 82623748
[2-[(2S)-2-methylpiperidin-1-yl]phenyl]methanamine
CID 26871970
[2-(2-ethylazepan-1-yl)phenyl]methanamine
CID 104688934
1-(3-methoxyphenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 71301946
(1R,8S)-1-(3-bromophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 101479998
[2-(cyclohexylmethyl)phenyl]methanamine
CID 105455805
1-[2-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697394
3-[2-(aminomethyl)phenyl]-6-methyl-1,3-oxazinan-2-one
CID 105475751
(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10888327
[2-(1-methylazepan-4-yl)phenyl]methanamine
CID 83836854
[3-methyl-2-(2-methylpiperidin-1-yl)phenyl]methanamine
CID 107105459
1-[2-(aminomethyl)phenyl]-4-hydroxypyrrolidin-2-one
CID 168703041

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one (CID 82623639) is 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one is NCc1ccccc1C1CC(=O)N2CCCCCC12.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The InChIKey is KBKKTPVNBMCXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c17-11-12-6-3-4-7-13(12)14-10-16(19)18-9-5-1-2-8-15(14)18/h3-4,6-7,14-15H,1-2,5,8-11,17H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one has a molecular weight of 258.36 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one is sourced from PubChem (CID 82623639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).