2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide

C12H16ClN3O — CID 113284607

IUPAC2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide
SMILESNCC1CCCN1c1cc(Cl)ccc1C(N)=O
InChIInChI=1S/C12H16ClN3O/c13-8-3-4-10(12(15)17)11(6-8)16-5-1-2-9(16)7-14/h3-4,6,9H,1-2,5,7,14H2,(H2,15,17)
InChIKeySLOJKYIVCYNUFO-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.37
Rot. Bonds3

About 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide

2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide (PubChem CID 113284607) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide
PubChem CID113284607
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide
SMILESNCC1CCCN1c1cc(Cl)ccc1C(N)=O
InChIInChI=1S/C12H16ClN3O/c13-8-3-4-10(12(15)17)11(6-8)16-5-1-2-9(16)7-14/h3-4,6,9H,1-2,5,7,14H2,(H2,15,17)
InChIKeySLOJKYIVCYNUFO-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

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Related Compounds

2-[2-(aminomethyl)piperidin-1-yl]-4-chlorobenzamide
CID 63082965
3-[1-(2-carbamoyl-5-chlorophenyl)piperidin-2-yl]propanoic acid
CID 63081734
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
2-[2-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzamide
CID 113284612
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
4-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylbenzamide
CID 113284599
2-[1-(2-carbamoyl-4-chlorophenyl)piperidin-2-yl]acetic acid
CID 62494147
4-chloro-2-pyrrolidin-1-ylbenzamide
CID 175755085
[2-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119631398
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide
CID 63083734
5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62890034
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid
CID 63512763

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide?
The IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide (CID 113284607) is 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide.
What is the SMILES notation for 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide?
The canonical SMILES for 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide is NCC1CCCN1c1cc(Cl)ccc1C(N)=O.
What is the InChIKey of 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide?
The InChIKey is SLOJKYIVCYNUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-8-3-4-10(12(15)17)11(6-8)16-5-1-2-9(16)7-14/h3-4,6,9H,1-2,5,7,14H2,(H2,15,17).
What are the key properties of 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide?
2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide 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 2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide is sourced from PubChem (CID 113284607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).