N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine

C15H23FN2O2 — CID 107350058

IUPACN-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine
SMILESCCNC(C)C(Cc1cccc([N+](=O)[O-])c1F)C(C)C
InChIInChI=1S/C15H23FN2O2/c1-5-17-11(4)13(10(2)3)9-12-7-6-8-14(15(12)16)18(19)20/h6-8,10-11,13,17H,5,9H2,1-4H3
InChIKeyBCLDHDOIFKTWMQ-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.55
Rot. Bonds7

About N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine

N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine (PubChem CID 107350058) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine
PubChem CID107350058
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC NameN-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine
SMILESCCNC(C)C(Cc1cccc([N+](=O)[O-])c1F)C(C)C
InChIInChI=1S/C15H23FN2O2/c1-5-17-11(4)13(10(2)3)9-12-7-6-8-14(15(12)16)18(19)20/h6-8,10-11,13,17H,5,9H2,1-4H3
InChIKeyBCLDHDOIFKTWMQ-UHFFFAOYSA-N
XLogP3.55
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.55
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'}

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Related Compounds

3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 107350057
N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine
CID 62915828
3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 79580574
1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 107350063
3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
CID 107350511
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
N-ethyl-4-(2-fluoro-3-nitrophenyl)-1-methoxybutan-2-amine
CID 107350053
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
N-ethyl-3-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 115980844
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682
3-[(2-chlorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 62914731

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine?
The IUPAC name of N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine (CID 107350058) is N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine.
What is the SMILES notation for N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine?
The canonical SMILES for N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine is CCNC(C)C(Cc1cccc([N+](=O)[O-])c1F)C(C)C.
What is the InChIKey of N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine?
The InChIKey is BCLDHDOIFKTWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-5-17-11(4)13(10(2)3)9-12-7-6-8-14(15(12)16)18(19)20/h6-8,10-11,13,17H,5,9H2,1-4H3.
What are the key properties of N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine?
N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine has a molecular weight of 282.36 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine is sourced from PubChem (CID 107350058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).