2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine

C13H17FN2O2 — CID 113357136

IUPAC2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
SMILESCC(C)(NCc1cc(F)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H17FN2O2/c1-13(2,10-3-4-10)15-8-9-7-11(14)5-6-12(9)16(17)18/h5-7,10,15H,3-4,8H2,1-2H3
InChIKeyYUAHPCLMORZEEP-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.01
Rot. Bonds5

About 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine

2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine (PubChem CID 113357136) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
PubChem CID113357136
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
SMILESCC(C)(NCc1cc(F)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H17FN2O2/c1-13(2,10-3-4-10)15-8-9-7-11(14)5-6-12(9)16(17)18/h5-7,10,15H,3-4,8H2,1-2H3
InChIKeyYUAHPCLMORZEEP-UHFFFAOYSA-N
XLogP3.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.01
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-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine
CID 65039232
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
2-cyclopropyl-N-[(4-methoxy-3-nitrophenyl)methyl]propan-2-amine
CID 103700101
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol
CID 63296533
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine?
The IUPAC name of 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine (CID 113357136) is 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine.
What is the SMILES notation for 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine?
The canonical SMILES for 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine is CC(C)(NCc1cc(F)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine?
The InChIKey is YUAHPCLMORZEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-13(2,10-3-4-10)15-8-9-7-11(14)5-6-12(9)16(17)18/h5-7,10,15H,3-4,8H2,1-2H3.
What are the key properties of 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine?
2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine has a molecular weight of 252.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine is sourced from PubChem (CID 113357136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).