N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine

C19H26FN3O3 — CID 59850146

IUPACN-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(F)c(C2CC2)cc1NC1CCN(C2CCOCC2)CC1
InChIInChI=1S/C19H26FN3O3/c20-17-12-19(23(24)25)18(11-16(17)13-1-2-13)21-14-3-7-22(8-4-14)15-5-9-26-10-6-15/h11-15,21H,1-10H2
InChIKeyHWKVTRPIHKATGZ-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.67
Rot. Bonds5

About N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine

N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine (PubChem CID 59850146) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine
PubChem CID59850146
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC NameN-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(F)c(C2CC2)cc1NC1CCN(C2CCOCC2)CC1
InChIInChI=1S/C19H26FN3O3/c20-17-12-19(23(24)25)18(11-16(17)13-1-2-13)21-14-3-7-22(8-4-14)15-5-9-26-10-6-15/h11-15,21H,1-10H2
InChIKeyHWKVTRPIHKATGZ-UHFFFAOYSA-N
XLogP3.67
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine
CID 90892415
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine
CID 69172996
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
CID 66077000
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
1-cyclopropyl-N-(2-fluoro-6-nitrophenyl)pyrrolidin-3-amine
CID 81309720
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
CID 162118777
N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine
CID 122157101
N-(2,4-difluoro-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 43725113

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine (CID 59850146) is N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine is O=[N+]([O-])c1cc(F)c(C2CC2)cc1NC1CCN(C2CCOCC2)CC1.
What is the InChIKey of N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine?
The InChIKey is HWKVTRPIHKATGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3/c20-17-12-19(23(24)25)18(11-16(17)13-1-2-13)21-14-3-7-22(8-4-14)15-5-9-26-10-6-15/h11-15,21H,1-10H2.
What are the key properties of N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine?
N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine has a molecular weight of 363.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 59850146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).