1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine

C16H25FN2O2 — CID 60995850

IUPAC1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine
SMILESCCCNC(CCc1cc(F)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C16H25FN2O2/c1-5-10-18-15(16(2,3)4)9-6-12-11-13(17)7-8-14(12)19(20)21/h7-8,11,15,18H,5-6,9-10H2,1-4H3
InChIKeyUXYFNYARAMFSPJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.08
Rot. Bonds7

About 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine

1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine (PubChem CID 60995850) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine.

Molecular Properties

Compound Name1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine
PubChem CID60995850
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine
SMILESCCCNC(CCc1cc(F)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C16H25FN2O2/c1-5-10-18-15(16(2,3)4)9-6-12-11-13(17)7-8-14(12)19(20)21/h7-8,11,15,18H,5-6,9-10H2,1-4H3
InChIKeyUXYFNYARAMFSPJ-UHFFFAOYSA-N
XLogP4.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.08
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

1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine
CID 54891057
1-(5-fluoro-2-methoxyphenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 82782609
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-3-amine
CID 43443720
N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
CID 62320198
N-[1-cyclopropyl-2-(5-fluoro-2-nitrophenyl)ethyl]propan-1-amine
CID 63355187
5-fluoro-2-nitro-N-propylaniline
CID 50987928
3-(5-fluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197864
1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
CID 63200165
1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine
CID 79580839
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine?
The IUPAC name of 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine (CID 60995850) is 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine.
What is the SMILES notation for 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine?
The canonical SMILES for 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine is CCCNC(CCc1cc(F)ccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine?
The InChIKey is UXYFNYARAMFSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-5-10-18-15(16(2,3)4)9-6-12-11-13(17)7-8-14(12)19(20)21/h7-8,11,15,18H,5-6,9-10H2,1-4H3.
What are the key properties of 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine?
1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine has a molecular weight of 296.39 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine is sourced from PubChem (CID 60995850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).