1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine

C14H18FN3O2 — CID 115980416

IUPAC1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cc(F)cc(CNC2CCN(C3CC3)C2)c1
InChIInChI=1S/C14H18FN3O2/c15-11-5-10(6-14(7-11)18(19)20)8-16-12-3-4-17(9-12)13-1-2-13/h5-7,12-13,16H,1-4,8-9H2
InChIKeyFSWBKOHAVXFJRA-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.06
Rot. Bonds5

About 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine

1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine (PubChem CID 115980416) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine
PubChem CID115980416
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cc(F)cc(CNC2CCN(C3CC3)C2)c1
InChIInChI=1S/C14H18FN3O2/c15-11-5-10(6-14(7-11)18(19)20)8-16-12-3-4-17(9-12)13-1-2-13/h5-7,12-13,16H,1-4,8-9H2
InChIKeyFSWBKOHAVXFJRA-UHFFFAOYSA-N
XLogP2.06
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.06
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-[(3-bromo-5-fluorophenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 79710549
N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 115980294
N-[(4-chloro-3-nitrophenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 78942716
1-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 112646785
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylcyclopentan-1-amine
CID 112646753
N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine
CID 112646860
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol
CID 81337971
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 103350689
1-cyclopropyl-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine
CID 65477786

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine (CID 115980416) is 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine is O=[N+]([O-])c1cc(F)cc(CNC2CCN(C3CC3)C2)c1.
What is the InChIKey of 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is FSWBKOHAVXFJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-11-5-10(6-14(7-11)18(19)20)8-16-12-3-4-17(9-12)13-1-2-13/h5-7,12-13,16H,1-4,8-9H2.
What are the key properties of 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine?
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 279.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 115980416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).