4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide

C12H16ClN3O — CID 63092289

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
SMILESNCC1CCN(c2ccc(C(N)=O)cc2Cl)C1
InChIInChI=1S/C12H16ClN3O/c13-10-5-9(12(15)17)1-2-11(10)16-4-3-8(6-14)7-16/h1-2,5,8H,3-4,6-7,14H2,(H2,15,17)
InChIKeyHXXJKABVHUMDCZ-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.22
Rot. Bonds3

About 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide

4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide (PubChem CID 63092289) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
PubChem CID63092289
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
SMILESNCC1CCN(c2ccc(C(N)=O)cc2Cl)C1
InChIInChI=1S/C12H16ClN3O/c13-10-5-9(12(15)17)1-2-11(10)16-4-3-8(6-14)7-16/h1-2,5,8H,3-4,6-7,14H2,(H2,15,17)
InChIKeyHXXJKABVHUMDCZ-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 115300934
3-chloro-4-(3-methylpiperazin-1-yl)benzamide
CID 65449432
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153
3-chloro-4-(3,5-dimethylpiperazin-1-yl)benzamide
CID 63873145
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 64571235
3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 64598339
3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 77048364
4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
CID 113417943
[1-(2-bromo-5-chlorophenyl)pyrrolidin-3-yl]methanamine
CID 81280509
1-[3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]ethanone
CID 114678928
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide (CID 63092289) is 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide is NCC1CCN(c2ccc(C(N)=O)cc2Cl)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide?
The InChIKey is HXXJKABVHUMDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-10-5-9(12(15)17)1-2-11(10)16-4-3-8(6-14)7-16/h1-2,5,8H,3-4,6-7,14H2,(H2,15,17).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide?
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide has a molecular weight of 253.73 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide is sourced from PubChem (CID 63092289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).