3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine

C14H21FN2O2 — CID 65039232

IUPAC3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine
SMILESCCC(CC)(CC)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21FN2O2/c1-4-14(5-2,6-3)16-10-11-9-12(15)7-8-13(11)17(18)19/h7-9,16H,4-6,10H2,1-3H3
InChIKeyGMEYVVDVLAXLDK-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.79
Rot. Bonds7

About 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine

3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine (PubChem CID 65039232) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine.

Molecular Properties

Compound Name3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine
PubChem CID65039232
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine
SMILESCCC(CC)(CC)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21FN2O2/c1-4-14(5-2,6-3)16-10-11-9-12(15)7-8-13(11)17(18)19/h7-9,16H,4-6,10H2,1-3H3
InChIKeyGMEYVVDVLAXLDK-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
CID 113357136
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
CID 62739898
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 106010790
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine?
The IUPAC name of 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine (CID 65039232) is 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine.
What is the SMILES notation for 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine?
The canonical SMILES for 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine is CCC(CC)(CC)NCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine?
The InChIKey is GMEYVVDVLAXLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-4-14(5-2,6-3)16-10-11-9-12(15)7-8-13(11)17(18)19/h7-9,16H,4-6,10H2,1-3H3.
What are the key properties of 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine?
3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine has a molecular weight of 268.33 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine is sourced from PubChem (CID 65039232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).