2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone

C13H18N2O — CID 99991735

IUPAC2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(N)c(CC(=O)N2CCCC2)c1
InChIInChI=1S/C13H18N2O/c1-10-4-5-12(14)11(8-10)9-13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9,14H2,1H3
InChIKeyQRKNSDQXIDLQQC-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.74
Rot. Bonds2

About 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone

2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 99991735) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone
PubChem CID99991735
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(N)c(CC(=O)N2CCCC2)c1
InChIInChI=1S/C13H18N2O/c1-10-4-5-12(14)11(8-10)9-13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9,14H2,1H3
InChIKeyQRKNSDQXIDLQQC-UHFFFAOYSA-N
XLogP1.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 99991754
2-(2-amino-5-hydroxyphenyl)-1-piperidin-1-ylethanone
CID 69337142
2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995
2-(2,5-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707439
1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 110769594
1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone
CID 54082676
N-(2-amino-5-methylphenyl)pyrrolidine-1-carboxamide
CID 112557540
2-(2-amino-4-methylphenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 132649528
2-[2-(hydroxymethyl)-4-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 63325592

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone (CID 99991735) is 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone is Cc1ccc(N)c(CC(=O)N2CCCC2)c1.
What is the InChIKey of 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is QRKNSDQXIDLQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-4-5-12(14)11(8-10)9-13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9,14H2,1H3.
What are the key properties of 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone?
2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 218.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 99991735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).