1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide

C12H17N3O — CID 43212133

IUPAC1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccc(N)cc1
InChIInChI=1S/C12H17N3O/c13-10-5-3-9(4-6-10)8-15-7-1-2-11(15)12(14)16/h3-6,11H,1-2,7-8,13H2,(H2,14,16)
InChIKeyHABJSIFXOBMVPO-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.72
Rot. Bonds3

About 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide

1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 43212133) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID43212133
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccc(N)cc1
InChIInChI=1S/C12H17N3O/c13-10-5-3-9(4-6-10)8-15-7-1-2-11(15)12(14)16/h3-6,11H,1-2,7-8,13H2,(H2,14,16)
InChIKeyHABJSIFXOBMVPO-UHFFFAOYSA-N
XLogP0.72
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 43349867
(2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 70742179
1-[(4-bromophenyl)methyl]azetidine-2-carboxamide
CID 74961282
1-[(4-chloro-3-fluorophenyl)methyl]piperidine-2-carboxamide
CID 75514745
1-[(4-amino-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 79244972
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 113335252
1-[(4-amino-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 64770224
(2S)-1-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 91793143
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 106785169
1-[(6-amino-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 79243973

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide (CID 43212133) is 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is HABJSIFXOBMVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-10-5-3-9(4-6-10)8-15-7-1-2-11(15)12(14)16/h3-6,11H,1-2,7-8,13H2,(H2,14,16).
What are the key properties of 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide?
1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 219.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 43212133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).