3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine

C16H25FN2O2 — CID 115980845

IUPAC3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(Cc1cc(F)cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C16H25FN2O2/c1-5-6-18-12(4)16(11(2)3)9-13-7-14(17)10-15(8-13)19(20)21/h7-8,10-12,16,18H,5-6,9H2,1-4H3
InChIKeyMPUMMFKFHQPSMZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.94
Rot. Bonds8

About 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine

3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine (PubChem CID 115980845) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine
PubChem CID115980845
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(Cc1cc(F)cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C16H25FN2O2/c1-5-6-18-12(4)16(11(2)3)9-13-7-14(17)10-15(8-13)19(20)21/h7-8,10-12,16,18H,5-6,9H2,1-4H3
InChIKeyMPUMMFKFHQPSMZ-UHFFFAOYSA-N
XLogP3.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-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

N-ethyl-3-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 115980844
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115980374
3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 115509960
3-[(3,4-dimethylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
CID 55187491
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine (CID 115980845) is 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine is CCCNC(C)C(Cc1cc(F)cc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine?
The InChIKey is MPUMMFKFHQPSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-5-6-18-12(4)16(11(2)3)9-13-7-14(17)10-15(8-13)19(20)21/h7-8,10-12,16,18H,5-6,9H2,1-4H3.
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine?
3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine has a molecular weight of 296.39 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methyl]-4-methyl-N-propylpentan-2-amine is sourced from PubChem (CID 115980845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).