1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone

C15H21N3O — CID 104612560

IUPAC1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NC2CCN3CCCC23)ccc1N
InChIInChI=1S/C15H21N3O/c1-10(19)12-9-11(4-5-13(12)16)17-14-6-8-18-7-2-3-15(14)18/h4-5,9,14-15,17H,2-3,6-8,16H2,1H3
InChIKeyKAYAPLJYZVOMCL-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.12
Rot. Bonds3

About 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone

1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone (PubChem CID 104612560) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
PubChem CID104612560
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NC2CCN3CCCC23)ccc1N
InChIInChI=1S/C15H21N3O/c1-10(19)12-9-11(4-5-13(12)16)17-14-6-8-18-7-2-3-15(14)18/h4-5,9,14-15,17H,2-3,6-8,16H2,1H3
InChIKeyKAYAPLJYZVOMCL-UHFFFAOYSA-N
XLogP2.12
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 113419764
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
CID 54968305
1-[2-amino-5-[(2-methylcycloheptyl)amino]phenyl]ethanone
CID 104612930
N-[5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-methylphenyl]acetamide
CID 82854082
2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 62945893
N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853442
2-amino-5-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 43696372
N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 65343695
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid
CID 62711181
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
CID 55083359

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone (CID 104612560) is 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone is CC(=O)c1cc(NC2CCN3CCCC23)ccc1N.
What is the InChIKey of 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone?
The InChIKey is KAYAPLJYZVOMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(19)12-9-11(4-5-13(12)16)17-14-6-8-18-7-2-3-15(14)18/h4-5,9,14-15,17H,2-3,6-8,16H2,1H3.
What are the key properties of 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone?
1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone has a molecular weight of 259.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone is sourced from PubChem (CID 104612560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).