2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine

C13H20FN3O2 — CID 103594176

IUPAC2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
SMILESCc1cc(NC(CN)CC(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H20FN3O2/c1-8(2)4-10(7-15)16-12-5-9(3)11(14)6-13(12)17(18)19/h5-6,8,10,16H,4,7,15H2,1-3H3
InChIKeyZEFXWQKWROMXFH-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.83
Rot. Bonds6

About 2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine

2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine (PubChem CID 103594176) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
PubChem CID103594176
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
SMILESCc1cc(NC(CN)CC(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H20FN3O2/c1-8(2)4-10(7-15)16-12-5-9(3)11(14)6-13(12)17(18)19/h5-6,8,10,16H,4,7,15H2,1-3H3
InChIKeyZEFXWQKWROMXFH-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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

2-N-(4-fluoro-5-methyl-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 103591616
4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
CID 63887958
1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline
CID 103591884
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280
2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 66099657
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine?
The IUPAC name of 2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine (CID 103594176) is 2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine?
The canonical SMILES for 2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine is Cc1cc(NC(CN)CC(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine?
The InChIKey is ZEFXWQKWROMXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-8(2)4-10(7-15)16-12-5-9(3)11(14)6-13(12)17(18)19/h5-6,8,10,16H,4,7,15H2,1-3H3.
What are the key properties of 2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine?
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine has a molecular weight of 269.32 g/mol, XLogP of 2.83, 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-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine is sourced from PubChem (CID 103594176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).