N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine

C12H17FN2O3 — CID 107349107

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
SMILESCOCC(C)CNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O3/c1-9(8-18-2)6-14-7-10-4-3-5-11(12(10)13)15(16)17/h3-5,9,14H,6-8H2,1-2H3
InChIKeyUWIPGXOXZHXDDD-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.11
Rot. Bonds7

About N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine

N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine (PubChem CID 107349107) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
PubChem CID107349107
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
SMILESCOCC(C)CNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O3/c1-9(8-18-2)6-14-7-10-4-3-5-11(12(10)13)15(16)17/h3-5,9,14H,6-8H2,1-2H3
InChIKeyUWIPGXOXZHXDDD-UHFFFAOYSA-N
XLogP2.11
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.11
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-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 104791736
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 107348841
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
CID 107349685
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
N-ethyl-4-(2-fluoro-3-nitrophenyl)-1-methoxybutan-2-amine
CID 107350053
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 107349277
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine (CID 107349107) is N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine is COCC(C)CNCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine?
The InChIKey is UWIPGXOXZHXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-9(8-18-2)6-14-7-10-4-3-5-11(12(10)13)15(16)17/h3-5,9,14H,6-8H2,1-2H3.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine?
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine has a molecular weight of 256.28 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine is sourced from PubChem (CID 107349107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).