N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine

C13H19FN2O3 — CID 62320198

IUPACN-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
SMILESCCNC(CCc1cc(F)ccc1[N+](=O)[O-])COC
InChIInChI=1S/C13H19FN2O3/c1-3-15-12(9-19-2)6-4-10-8-11(14)5-7-13(10)16(17)18/h5,7-8,12,15H,3-4,6,9H2,1-2H3
InChIKeyQCRSKGXJTLJELQ-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.29
Rot. Bonds8

About N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine

N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine (PubChem CID 62320198) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
PubChem CID62320198
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC NameN-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
SMILESCCNC(CCc1cc(F)ccc1[N+](=O)[O-])COC
InChIInChI=1S/C13H19FN2O3/c1-3-15-12(9-19-2)6-4-10-8-11(14)5-7-13(10)16(17)18/h5,7-8,12,15H,3-4,6,9H2,1-2H3
InChIKeyQCRSKGXJTLJELQ-UHFFFAOYSA-N
XLogP2.29
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.29
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-(2-fluoro-3-nitrophenyl)-1-methoxybutan-2-amine
CID 107350053
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
CID 63197736
N-ethyl-4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-amine
CID 105372347
2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 114156051
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 60995850
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-3-amine
CID 43443720
1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine
CID 54891057
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine
CID 61000465
1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine
CID 62319650
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine?
The IUPAC name of N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine (CID 62320198) is N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine.
What is the SMILES notation for N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine?
The canonical SMILES for N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine is CCNC(CCc1cc(F)ccc1[N+](=O)[O-])COC.
What is the InChIKey of N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine?
The InChIKey is QCRSKGXJTLJELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-3-15-12(9-19-2)6-4-10-8-11(14)5-7-13(10)16(17)18/h5,7-8,12,15H,3-4,6,9H2,1-2H3.
What are the key properties of N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine?
N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine has a molecular weight of 270.30 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine is sourced from PubChem (CID 62320198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).