N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine

C12H17FN2O3 — CID 63197736

IUPACN-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
SMILESCCNC(COC)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-3-14-11(8-18-2)6-9-4-5-10(13)7-12(9)15(16)17/h4-5,7,11,14H,3,6,8H2,1-2H3
InChIKeyXBBZOVHTDOBDAY-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.90
Rot. Bonds7

About N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine

N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine (PubChem CID 63197736) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
PubChem CID63197736
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC NameN-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
SMILESCCNC(COC)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-3-14-11(8-18-2)6-9-4-5-10(13)7-12(9)15(16)17/h4-5,7,11,14H,3,6,8H2,1-2H3
InChIKeyXBBZOVHTDOBDAY-UHFFFAOYSA-N
XLogP1.90
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
CID 62320198
N-ethyl-4-(2-fluoro-3-nitrophenyl)-1-methoxybutan-2-amine
CID 107350053
2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
CID 115501697
1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
CID 63200165
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55161803
1-(4-iodo-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66079975
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 114156051
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methoxypropan-2-amine
CID 114855390
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
1-(2,4-difluorophenyl)-N-ethyl-5-methoxypentan-2-amine
CID 64559477

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine?
The IUPAC name of N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine (CID 63197736) is N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine.
What is the SMILES notation for N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine?
The canonical SMILES for N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine is CCNC(COC)Cc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine?
The InChIKey is XBBZOVHTDOBDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-3-14-11(8-18-2)6-9-4-5-10(13)7-12(9)15(16)17/h4-5,7,11,14H,3,6,8H2,1-2H3.
What are the key properties of N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine?
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine has a molecular weight of 256.28 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine is sourced from PubChem (CID 63197736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).