2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine

C13H20FN3O2 — CID 115310095

IUPAC2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine
SMILESCC(C)CC(C)(CN)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-9(2)7-13(3,8-15)16-11-5-4-10(14)6-12(11)17(18)19/h4-6,9,16H,7-8,15H2,1-3H3
InChIKeyFIKQRCMSPDGJQZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.91
Rot. Bonds6

About 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine

2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine (PubChem CID 115310095) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine
PubChem CID115310095
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine
SMILESCC(C)CC(C)(CN)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-9(2)7-13(3,8-15)16-11-5-4-10(14)6-12(11)17(18)19/h4-6,9,16H,7-8,15H2,1-3H3
InChIKeyFIKQRCMSPDGJQZ-UHFFFAOYSA-N
XLogP2.91
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.91
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-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119599327
2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine
CID 107527946
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitrobenzamide
CID 115310146
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
2,4-dimethyl-2-N-(2-nitro-3-pyridinyl)pentane-1,2-diamine
CID 104540937
4-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 81075417
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 61179993
2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
6-amino-N-(4-fluoro-2-nitrophenyl)-4,4-dimethylhexanamide
CID 65290458

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine?
The IUPAC name of 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine (CID 115310095) is 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine is CC(C)CC(C)(CN)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine?
The InChIKey is FIKQRCMSPDGJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-9(2)7-13(3,8-15)16-11-5-4-10(14)6-12(11)17(18)19/h4-6,9,16H,7-8,15H2,1-3H3.
What are the key properties of 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine?
2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine has a molecular weight of 269.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine is sourced from PubChem (CID 115310095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).