1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine

C12H16FN3O3 — CID 115301540

IUPAC1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(NCC(N)C2CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O3/c1-19-12-5-10(11(16(17)18)4-8(12)13)15-6-9(14)7-2-3-7/h4-5,7,9,15H,2-3,6,14H2,1H3
InChIKeyJYHPIRILGUDCAI-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.89
Rot. Bonds6

About 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine

1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 115301540) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
PubChem CID115301540
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(NCC(N)C2CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O3/c1-19-12-5-10(11(16(17)18)4-8(12)13)15-6-9(14)7-2-3-7/h4-5,7,9,15H,2-3,6,14H2,1H3
InChIKeyJYHPIRILGUDCAI-UHFFFAOYSA-N
XLogP1.89
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849
1-cyclopropyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 115301485
4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
CID 133373461
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632
4-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82993221
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 113282245

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine (CID 115301540) is 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine is COc1cc(NCC(N)C2CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is JYHPIRILGUDCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-19-12-5-10(11(16(17)18)4-8(12)13)15-6-9(14)7-2-3-7/h4-5,7,9,15H,2-3,6,14H2,1H3.
What are the key properties of 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine?
1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 269.28 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 115301540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).