2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone

C12H17N3O — CID 170861013

IUPAC2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone
SMILESNCC(=O)c1cc(N2CCCC2)ccc1N
InChIInChI=1S/C12H17N3O/c13-8-12(16)10-7-9(3-4-11(10)14)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8,13-14H2
InChIKeyKGVLRUIDRLBBLN-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.01
Rot. Bonds3

About 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone

2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone (PubChem CID 170861013) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone
PubChem CID170861013
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone
SMILESNCC(=O)c1cc(N2CCCC2)ccc1N
InChIInChI=1S/C12H17N3O/c13-8-12(16)10-7-9(3-4-11(10)14)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8,13-14H2
InChIKeyKGVLRUIDRLBBLN-UHFFFAOYSA-N
XLogP1.01
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.01
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-5-(azepan-1-yl)benzamide
CID 61313055
(2-amino-5-piperidin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 23610433
2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide
CID 122525160
4-(azocan-1-yl)benzene-1,2-diamine
CID 106750210
1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone
CID 113433024
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 60990150
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422
2-amino-5-(4-cyclopropylpiperidin-1-yl)benzamide
CID 153382110
(2-amino-5-piperidin-1-ylphenyl) carbamate
CID 175107647
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 60989507

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone?
The IUPAC name of 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone (CID 170861013) is 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone?
The canonical SMILES for 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone is NCC(=O)c1cc(N2CCCC2)ccc1N.
What is the InChIKey of 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone?
The InChIKey is KGVLRUIDRLBBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-8-12(16)10-7-9(3-4-11(10)14)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8,13-14H2.
What are the key properties of 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone?
2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone has a molecular weight of 219.29 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone is sourced from PubChem (CID 170861013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).