N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine

C13H18FN3O2 — CID 106614171

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
SMILESCN(Cc1cc(F)ccc1[N+](=O)[O-])CC1CCCN1
InChIInChI=1S/C13H18FN3O2/c1-16(9-12-3-2-6-15-12)8-10-7-11(14)4-5-13(10)17(18)19/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyKVQXPUHBHSVLAN-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.92
Rot. Bonds5

About N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine

N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine (PubChem CID 106614171) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
PubChem CID106614171
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
SMILESCN(Cc1cc(F)ccc1[N+](=O)[O-])CC1CCCN1
InChIInChI=1S/C13H18FN3O2/c1-16(9-12-3-2-6-15-12)8-10-7-11(14)4-5-13(10)17(18)19/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyKVQXPUHBHSVLAN-UHFFFAOYSA-N
XLogP1.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.92
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-[(5-fluoro-2-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 104979143
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
N-[(2-chloro-5-fluorophenyl)methyl]-N-methyl-1-piperidin-2-ylmethanamine
CID 106635442
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106613582
N-[(4-fluorophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 61412988
N-cyclopropyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641136
N-methyl-N-[(4-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106622922
N-methyl-N-[(3-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106623093
5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 62378347
N-[(5-fluoro-2-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 112841310
2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 107122710
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine (CID 106614171) is N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine is CN(Cc1cc(F)ccc1[N+](=O)[O-])CC1CCCN1.
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine?
The InChIKey is KVQXPUHBHSVLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-16(9-12-3-2-6-15-12)8-10-7-11(14)4-5-13(10)17(18)19/h4-5,7,12,15H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine?
N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine has a molecular weight of 267.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine is sourced from PubChem (CID 106614171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).