N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine

C12H17FN2O3 — CID 112754433

IUPACN-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine
SMILESCOC(C)CN(C)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O3/c1-9(18-3)7-14(2)8-10-4-5-12(15(16)17)11(13)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyHGQOWLYTLXPEMT-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.20
Rot. Bonds6

About N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine

N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine (PubChem CID 112754433) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine
PubChem CID112754433
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC NameN-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine
SMILESCOC(C)CN(C)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O3/c1-9(18-3)7-14(2)8-10-4-5-12(15(16)17)11(13)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyHGQOWLYTLXPEMT-UHFFFAOYSA-N
XLogP2.20
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
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-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine
CID 112754591
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol
CID 110009760
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463
N-methyl-4-[[methyl(2-methylbutyl)amino]methyl]-2-nitroaniline
CID 62182211
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
N-(cyclobutylmethyl)-N-[(3-fluoro-4-nitrophenyl)methyl]ethanamine
CID 107398261
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 54992107

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine?
The IUPAC name of N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine (CID 112754433) is N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine?
The canonical SMILES for N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine is COC(C)CN(C)Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine?
The InChIKey is HGQOWLYTLXPEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-9(18-3)7-14(2)8-10-4-5-12(15(16)17)11(13)6-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine?
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine has a molecular weight of 256.28 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 112754433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).