2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide

C14H20FN3O — CID 116640093

IUPAC2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide
SMILESNCC1CCCCCN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H20FN3O/c15-11-5-7-12(8-6-11)17-14(19)18-9-3-1-2-4-13(18)10-16/h5-8,13H,1-4,9-10,16H2,(H,17,19)
InChIKeyPHHSPAZFUAIBME-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.56
Rot. Bonds2

About 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide

2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide (PubChem CID 116640093) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide
PubChem CID116640093
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide
SMILESNCC1CCCCCN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H20FN3O/c15-11-5-7-12(8-6-11)17-14(19)18-9-3-1-2-4-13(18)10-16/h5-8,13H,1-4,9-10,16H2,(H,17,19)
InChIKeyPHHSPAZFUAIBME-UHFFFAOYSA-N
XLogP2.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorophenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 116636581
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
N-[4-(aminomethyl)phenyl]-2-ethylazepane-1-carboxamide
CID 104690862
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 97444411
2-[(4-fluorophenyl)methyl]-N-phenylpyrrolidine-1-carboxamide
CID 110601869
(2R)-N-(4-fluorophenyl)-2-methylpyrrolidine-1-carboxamide
CID 90883663
4-(2-ethylpiperidine-1-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 109150013
1-(2-aminoethyl)-1-cyclohexyl-3-(4-fluorophenyl)urea
CID 63766530
2-(2-ethylpiperidin-1-yl)-N-(4-fluorophenyl)-2-oxoacetamide
CID 47336169
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 119632537
N-[6-(4-fluorophenoxy)-3-pyridinyl]-2-(hydroxymethyl)piperidine-1-carboxamide
CID 71845869
(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide
CID 125164189

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide (CID 116640093) is 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide is NCC1CCCCCN1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide?
The InChIKey is PHHSPAZFUAIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c15-11-5-7-12(8-6-11)17-14(19)18-9-3-1-2-4-13(18)10-16/h5-8,13H,1-4,9-10,16H2,(H,17,19).
What are the key properties of 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide?
2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide has a molecular weight of 265.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 116640093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).