N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine

C13H20FN3O3 — CID 79653230

IUPACN'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCOc1cc(N(C)CC(C)(C)CN)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H20FN3O3/c1-13(2,7-15)8-16(3)10-6-12(20-4)9(14)5-11(10)17(18)19/h5-6H,7-8,15H2,1-4H3
InChIKeyUDYTWJZLPXRERP-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.16
Rot. Bonds6

About N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine

N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 79653230) has the molecular formula C13H20FN3O3 and a molecular weight of 285.32 g/mol. Its IUPAC name is N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
PubChem CID79653230
Molecular FormulaC13H20FN3O3
Molecular Weight285.32 g/mol
Exact Mass285.15
IUPAC NameN'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCOc1cc(N(C)CC(C)(C)CN)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H20FN3O3/c1-13(2,7-15)8-16(3)10-6-12(20-4)9(14)5-11(10)17(18)19/h5-6H,7-8,15H2,1-4H3
InChIKeyUDYTWJZLPXRERP-UHFFFAOYSA-N
XLogP2.16
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.16
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

N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 83004070
N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79660873
4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
CID 79112550
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline
CID 75379404
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 63598675
N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79665675
3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine
CID 64573421

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine (CID 79653230) is N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine is COc1cc(N(C)CC(C)(C)CN)c([N+](=O)[O-])cc1F.
What is the InChIKey of N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is UDYTWJZLPXRERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3/c1-13(2,7-15)8-16(3)10-6-12(20-4)9(14)5-11(10)17(18)19/h5-6H,7-8,15H2,1-4H3.
What are the key properties of N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 285.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 79653230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).