1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine

C12H18FN3O3 — CID 102809457

IUPAC1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
SMILESCOc1cc(NCC(C)N(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O3/c1-8(15(2)3)7-14-10-6-12(19-4)11(16(17)18)5-9(10)13/h5-6,8,14H,7H2,1-4H3
InChIKeyATWSENNZWINSPU-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.10
Rot. Bonds6

About 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine

1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine (PubChem CID 102809457) has the molecular formula C12H18FN3O3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
PubChem CID102809457
Molecular FormulaC12H18FN3O3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
SMILESCOc1cc(NCC(C)N(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O3/c1-8(15(2)3)7-14-10-6-12(19-4)11(16(17)18)5-9(10)13/h5-6,8,14H,7H2,1-4H3
InChIKeyATWSENNZWINSPU-UHFFFAOYSA-N
XLogP2.10
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
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-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)-N-methylacetamide
CID 104925827
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260388
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine?
The IUPAC name of 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine (CID 102809457) is 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine is COc1cc(NCC(C)N(C)C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine?
The InChIKey is ATWSENNZWINSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3/c1-8(15(2)3)7-14-10-6-12(19-4)11(16(17)18)5-9(10)13/h5-6,8,14H,7H2,1-4H3.
What are the key properties of 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine?
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine has a molecular weight of 271.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 102809457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).