N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide

C18H20FN3O — CID 167442574

IUPACN-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide
SMILESNCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1
InChIInChI=1S/C18H20FN3O/c19-14-5-8-17(22-9-1-2-10-22)16(11-14)18(23)21-15-6-3-13(12-20)4-7-15/h3-8,11H,1-2,9-10,12,20H2,(H,21,23)
InChIKeyQJENJLBLTSUECN-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.14
Rot. Bonds4

About N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide

N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide (PubChem CID 167442574) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide
PubChem CID167442574
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC NameN-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide
SMILESNCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1
InChIInChI=1S/C18H20FN3O/c19-14-5-8-17(22-9-1-2-10-22)16(11-14)18(23)21-15-6-3-13(12-20)4-7-15/h3-8,11H,1-2,9-10,12,20H2,(H,21,23)
InChIKeyQJENJLBLTSUECN-UHFFFAOYSA-N
XLogP3.14
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N-(4-ethylphenyl)-2-piperidin-1-ylbenzamide
CID 118569665
3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one
CID 117345021
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate
CID 117416816
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751065
N-butan-2-yl-5-[[2-(4-fluorophenyl)acetyl]amino]-2-piperidin-1-ylbenzamide
CID 3646129
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1063328
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
5-[(3-fluorophenyl)carbamoylamino]-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 4579577
3-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055003

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide (CID 167442574) is N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide is NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is QJENJLBLTSUECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c19-14-5-8-17(22-9-1-2-10-22)16(11-14)18(23)21-15-6-3-13(12-20)4-7-15/h3-8,11H,1-2,9-10,12,20H2,(H,21,23).
What are the key properties of N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide?
N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 313.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 167442574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).