2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone

C13H19N3O — CID 21294525

IUPAC2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCCN1C(=O)Cc1ccc(N)c(N)c1
InChIInChI=1S/C13H19N3O/c1-9-3-2-6-16(9)13(17)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8,14-15H2,1H3
InChIKeySBRPBQXRPJMNJI-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.40
Rot. Bonds2

About 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone

2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone (PubChem CID 21294525) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
PubChem CID21294525
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCCN1C(=O)Cc1ccc(N)c(N)c1
InChIInChI=1S/C13H19N3O/c1-9-3-2-6-16(9)13(17)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8,14-15H2,1H3
InChIKeySBRPBQXRPJMNJI-UHFFFAOYSA-N
XLogP1.40
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 61400367
2-(4-hydroxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 110465878
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone
CID 54082676
2-[4-(4-fluorophenoxy)phenyl]-1-(2-methylpyrrolidin-1-yl)ethanone
CID 170963359
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
N-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 24537530
3-(3-amino-4-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071343
3-(3-amino-4-methoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071342
1-[(2S)-2-methylpiperidin-1-yl]-2-(4-pyridin-4-ylphenyl)ethanone
CID 176809674
4-amino-3-chloro-N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 168988063
2-(2-methylphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 110728198

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone (CID 21294525) is 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone is CC1CCCN1C(=O)Cc1ccc(N)c(N)c1.
What is the InChIKey of 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone?
The InChIKey is SBRPBQXRPJMNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-3-2-6-16(9)13(17)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8,14-15H2,1H3.
What are the key properties of 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone?
2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone has a molecular weight of 233.31 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 21294525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).