4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine

C14H21FN2O3 — CID 115980842

IUPAC4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
SMILESCCCNC(CCc1cc(F)cc([N+](=O)[O-])c1)COC
InChIInChI=1S/C14H21FN2O3/c1-3-6-16-13(10-20-2)5-4-11-7-12(15)9-14(8-11)17(18)19/h7-9,13,16H,3-6,10H2,1-2H3
InChIKeyLJKCRLHBTWNUJZ-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.68
Rot. Bonds9

About 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine

4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine (PubChem CID 115980842) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
PubChem CID115980842
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
SMILESCCCNC(CCc1cc(F)cc([N+](=O)[O-])c1)COC
InChIInChI=1S/C14H21FN2O3/c1-3-6-16-13(10-20-2)5-4-11-7-12(15)9-14(8-11)17(18)19/h7-9,13,16H,3-6,10H2,1-2H3
InChIKeyLJKCRLHBTWNUJZ-UHFFFAOYSA-N
XLogP2.68
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.68
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'}

Analyze 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000
1-(3-fluoro-5-nitrophenyl)hexan-3-amine
CID 112647976
3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine
CID 115980845
1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine
CID 62319650
1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine
CID 81151807
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
CID 62320198
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 107334413
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile
CID 115501698

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine?
The IUPAC name of 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine (CID 115980842) is 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine.
What is the SMILES notation for 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine?
The canonical SMILES for 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine is CCCNC(CCc1cc(F)cc([N+](=O)[O-])c1)COC.
What is the InChIKey of 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine?
The InChIKey is LJKCRLHBTWNUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-3-6-16-13(10-20-2)5-4-11-7-12(15)9-14(8-11)17(18)19/h7-9,13,16H,3-6,10H2,1-2H3.
What are the key properties of 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine?
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine has a molecular weight of 284.33 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine is sourced from PubChem (CID 115980842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).