N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide

C13H18FN3O3 — CID 63887378

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
SMILESCCC(CC)(CN)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H18FN3O3/c1-3-13(4-2,8-15)16-12(18)10-7-9(17(19)20)5-6-11(10)14/h5-7H,3-4,8,15H2,1-2H3,(H,16,18)
InChIKeyVEIPGLDPPUKQGF-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.98
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide

N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide (PubChem CID 63887378) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
PubChem CID63887378
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
SMILESCCC(CC)(CN)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H18FN3O3/c1-3-13(4-2,8-15)16-12(18)10-7-9(17(19)20)5-6-11(10)14/h5-7H,3-4,8,15H2,1-2H3,(H,16,18)
InChIKeyVEIPGLDPPUKQGF-UHFFFAOYSA-N
XLogP1.98
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 63766299
N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
CID 119572047
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-fluorobenzamide;hydrochloride
CID 119570891
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
CID 107191964
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N'-acetyl-2-fluoro-5-nitrobenzohydrazide
CID 61216707
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-fluoro-N-(2-methoxyethoxy)-5-nitrobenzamide
CID 82722467
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
N-[3-(aminomethyl)pentan-3-yl]-2,3-difluorobenzamide
CID 63767818

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide (CID 63887378) is N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide is CCC(CC)(CN)NC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide?
The InChIKey is VEIPGLDPPUKQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-3-13(4-2,8-15)16-12(18)10-7-9(17(19)20)5-6-11(10)14/h5-7H,3-4,8,15H2,1-2H3,(H,16,18).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide?
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide has a molecular weight of 283.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 63887378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).