N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine

C13H19FN2O2 — CID 112646689

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19FN2O2/c1-10(2)4-3-5-15-9-11-6-12(14)8-13(7-11)16(17)18/h6-8,10,15H,3-5,9H2,1-2H3
InChIKeyWXGTZMCLHCQFON-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.26
Rot. Bonds7

About N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine

N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine (PubChem CID 112646689) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
PubChem CID112646689
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19FN2O2/c1-10(2)4-3-5-15-9-11-6-12(14)8-13(7-11)16(17)18/h6-8,10,15H,3-5,9H2,1-2H3
InChIKeyWXGTZMCLHCQFON-UHFFFAOYSA-N
XLogP3.26
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 115980893
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115980374
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine
CID 21355559
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine (CID 112646689) is N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine is CC(C)CCCNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine?
The InChIKey is WXGTZMCLHCQFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-10(2)4-3-5-15-9-11-6-12(14)8-13(7-11)16(17)18/h6-8,10,15H,3-5,9H2,1-2H3.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine?
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine has a molecular weight of 254.30 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 112646689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).