1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide

C12H16ClN3O — CID 43349867

IUPAC1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H16ClN3O/c13-9-4-3-8(6-10(9)14)7-16-5-1-2-11(16)12(15)17/h3-4,6,11H,1-2,5,7,14H2,(H2,15,17)
InChIKeyHINBDULHMFCQPC-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.37
Rot. Bonds3

About 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide

1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 43349867) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID43349867
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H16ClN3O/c13-9-4-3-8(6-10(9)14)7-16-5-1-2-11(16)12(15)17/h3-4,6,11H,1-2,5,7,14H2,(H2,15,17)
InChIKeyHINBDULHMFCQPC-UHFFFAOYSA-N
XLogP1.37
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.37
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

1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
CID 43212133
1-[(4-chloro-3-fluorophenyl)methyl]piperidine-2-carboxamide
CID 75514745
[1-[(3-amino-4-chlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407185
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 54174342
1-[(3-amino-4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43169014
1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 171323663
1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 62890575
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
(2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 70742179
1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 113335252

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 43349867) is 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1ccc(Cl)c(N)c1.
What is the InChIKey of 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is HINBDULHMFCQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-9-4-3-8(6-10(9)14)7-16-5-1-2-11(16)12(15)17/h3-4,6,11H,1-2,5,7,14H2,(H2,15,17).
What are the key properties of 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 253.73 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 43349867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).