2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide

C12H17N3O2 — CID 115545034

IUPAC2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cccc(N2CCCC2CO)c1N
InChIInChI=1S/C12H17N3O2/c13-11-9(12(14)17)4-1-5-10(11)15-6-2-3-8(15)7-16/h1,4-5,8,16H,2-3,6-7,13H2,(H2,14,17)
InChIKeyPDLBJAVMXDAZHI-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.33
Rot. Bonds3

About 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide

2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide (PubChem CID 115545034) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
PubChem CID115545034
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cccc(N2CCCC2CO)c1N
InChIInChI=1S/C12H17N3O2/c13-11-9(12(14)17)4-1-5-10(11)15-6-2-3-8(15)7-16/h1,4-5,8,16H,2-3,6-7,13H2,(H2,14,17)
InChIKeyPDLBJAVMXDAZHI-UHFFFAOYSA-N
XLogP0.33
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-methylazepan-1-yl)benzamide
CID 113333036
5-amino-2-[2-(hydroxymethyl)piperidin-1-yl]benzamide
CID 61407227
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide
CID 115545609
2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
CID 115544084
2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 61409798
ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272
[1-[2-(aminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61407421
[1-(2,3-dichlorophenyl)pyrrolidin-2-yl]methanol
CID 117028440
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol
CID 80794415

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide (CID 115545034) is 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide is NC(=O)c1cccc(N2CCCC2CO)c1N.
What is the InChIKey of 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide?
The InChIKey is PDLBJAVMXDAZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-11-9(12(14)17)4-1-5-10(11)15-6-2-3-8(15)7-16/h1,4-5,8,16H,2-3,6-7,13H2,(H2,14,17).
What are the key properties of 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide?
2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 235.29 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 115545034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).