N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline

C14H20FN3O2 — CID 105419880

IUPACN-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline
SMILESCN(CC1(N(C)C)CCC1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O2/c1-16(2)14(8-5-9-14)10-17(3)12-7-4-6-11(15)13(12)18(19)20/h4,6-7H,5,8-10H2,1-3H3
InChIKeyPGDOLJUCFVCVNG-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.65
Rot. Bonds5

About N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline

N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline (PubChem CID 105419880) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline
PubChem CID105419880
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC NameN-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline
SMILESCN(CC1(N(C)C)CCC1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O2/c1-16(2)14(8-5-9-14)10-17(3)12-7-4-6-11(15)13(12)18(19)20/h4,6-7H,5,8-10H2,1-3H3
InChIKeyPGDOLJUCFVCVNG-UHFFFAOYSA-N
XLogP2.65
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
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

(1R)-1-[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-6-fluorophenyl]ethanol
CID 105415634
(1S)-1-[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-6-fluorophenyl]ethanol
CID 105415669
2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline
CID 105415231
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline
CID 55172215
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
CID 107201821
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-nitrophenyl]methanol
CID 105415671
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzonitrile
CID 105417896

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline?
The IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline (CID 105419880) is N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline.
What is the SMILES notation for N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline?
The canonical SMILES for N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline is CN(CC1(N(C)C)CCC1)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline?
The InChIKey is PGDOLJUCFVCVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-16(2)14(8-5-9-14)10-17(3)12-7-4-6-11(15)13(12)18(19)20/h4,6-7H,5,8-10H2,1-3H3.
What are the key properties of N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline?
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline has a molecular weight of 281.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline is sourced from PubChem (CID 105419880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).