N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine

C13H16ClN3O2 — CID 61230646

IUPACN-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESO=[N+]([O-])c1ccc(NC2CC3CCC(C2)N3)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2/c14-12-7-11(17(18)19)3-4-13(12)16-10-5-8-1-2-9(6-10)15-8/h3-4,7-10,15-16H,1-2,5-6H2
InChIKeyVCMZIPPUQDDPNT-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.94
Rot. Bonds3

About N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine

N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 61230646) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID61230646
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC NameN-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESO=[N+]([O-])c1ccc(NC2CC3CCC(C2)N3)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2/c14-12-7-11(17(18)19)3-4-13(12)16-10-5-8-1-2-9(6-10)15-8/h3-4,7-10,15-16H,1-2,5-6H2
InChIKeyVCMZIPPUQDDPNT-UHFFFAOYSA-N
XLogP2.94
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.94
H-Bond Donors ≤ 52
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-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
2-chloro-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561196
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096
5-(2-chloro-4-nitroanilino)piperidin-2-one
CID 62490251
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826236
2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625562
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
N-(2-chloro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 82727218
N,2-dichloro-4-nitroaniline
CID 57242965
(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine
CID 9109136

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 61230646) is N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine is O=[N+]([O-])c1ccc(NC2CC3CCC(C2)N3)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is VCMZIPPUQDDPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-12-7-11(17(18)19)3-4-13(12)16-10-5-8-1-2-9(6-10)15-8/h3-4,7-10,15-16H,1-2,5-6H2.
What are the key properties of N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 281.74 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 61230646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).