N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide

C12H17N3O — CID 79161211

IUPACN-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
SMILESNc1ccc(CNC(=O)N2CCCC2)cc1
InChIInChI=1S/C12H17N3O/c13-11-5-3-10(4-6-11)9-14-12(16)15-7-1-2-8-15/h3-6H,1-2,7-9,13H2,(H,14,16)
InChIKeyPHMRJLSJUQHURE-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.57
Rot. Bonds2

About N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide

N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 79161211) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID79161211
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
SMILESNc1ccc(CNC(=O)N2CCCC2)cc1
InChIInChI=1S/C12H17N3O/c13-11-5-3-10(4-6-11)9-14-12(16)15-7-1-2-8-15/h3-6H,1-2,7-9,13H2,(H,14,16)
InChIKeyPHMRJLSJUQHURE-UHFFFAOYSA-N
XLogP1.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 79161738
N-[(4-aminophenyl)methyl]-4-methylpiperidine-1-carboxamide
CID 79160564
N-benzylazonane-1-carboxamide
CID 130689649
1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 53261396
N-(pyridin-4-ylmethyl)azepane-1-carboxamide
CID 110706356
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 167923652
N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86984501
N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide
CID 79152962
N-[(3-amino-4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 79155782
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 119743695
(4-aminophenyl)methyl piperidine-1-carboxylate
CID 67586124

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide (CID 79161211) is N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide is Nc1ccc(CNC(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is PHMRJLSJUQHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-11-5-3-10(4-6-11)9-14-12(16)15-7-1-2-8-15/h3-6H,1-2,7-9,13H2,(H,14,16).
What are the key properties of N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide?
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 219.29 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 79161211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).