3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide

C12H16ClN3O — CID 115300934

IUPAC3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
SMILESCNC1CCN(c2ccc(C(N)=O)cc2Cl)C1
InChIInChI=1S/C12H16ClN3O/c1-15-9-4-5-16(7-9)11-3-2-8(12(14)17)6-10(11)13/h2-3,6,9,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyBHNWUNTZKJDUBI-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.24
Rot. Bonds3

About 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide

3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide (PubChem CID 115300934) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
PubChem CID115300934
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
SMILESCNC1CCN(c2ccc(C(N)=O)cc2Cl)C1
InChIInChI=1S/C12H16ClN3O/c1-15-9-4-5-16(7-9)11-3-2-8(12(14)17)6-10(11)13/h2-3,6,9,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyBHNWUNTZKJDUBI-UHFFFAOYSA-N
XLogP1.24
TPSA58.36 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 ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 82809979
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
CID 63092289
3-chloro-4-(3-methylpiperazin-1-yl)benzamide
CID 65449432
3-chloro-4-(3,5-dimethylpiperazin-1-yl)benzamide
CID 63873145
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
2-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 175897249
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzamide
CID 55084464
4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
CID 113417943
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 103805114
3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 81151366
1-[3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]ethanone
CID 114678928
(3,4-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413636

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide?
The IUPAC name of 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide (CID 115300934) is 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide?
The canonical SMILES for 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide is CNC1CCN(c2ccc(C(N)=O)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide?
The InChIKey is BHNWUNTZKJDUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-15-9-4-5-16(7-9)11-3-2-8(12(14)17)6-10(11)13/h2-3,6,9,15H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide?
3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide has a molecular weight of 253.73 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 115300934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).