3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline

C16H23N3O2 — CID 61012733

IUPAC3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
SMILESCc1cc(NCC2CC3CCC(C2)N3C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-11-7-13(3-6-16(11)19(20)21)17-10-12-8-14-4-5-15(9-12)18(14)2/h3,6-7,12,14-15,17H,4-5,8-10H2,1-2H3
InChIKeyUGVKJQXSYGBKOB-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.19
Rot. Bonds4

About 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline

3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline (PubChem CID 61012733) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
PubChem CID61012733
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
SMILESCc1cc(NCC2CC3CCC(C2)N3C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-11-7-13(3-6-16(11)19(20)21)17-10-12-8-14-4-5-15(9-12)18(14)2/h3,6-7,12,14-15,17H,4-5,8-10H2,1-2H3
InChIKeyUGVKJQXSYGBKOB-UHFFFAOYSA-N
XLogP3.19
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.19
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

2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline
CID 63076052
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methyl-4-nitroaniline
CID 63682342
N-(2-cyclohexylethyl)-3-methyl-4-nitroaniline
CID 55223628
4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]benzenesulfonamide
CID 61012057
N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
CID 64501556
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68939464
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine
CID 115308242
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
CID 115637284

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline (CID 61012733) is 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline is Cc1cc(NCC2CC3CCC(C2)N3C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline?
The InChIKey is UGVKJQXSYGBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-7-13(3-6-16(11)19(20)21)17-10-12-8-14-4-5-15(9-12)18(14)2/h3,6-7,12,14-15,17H,4-5,8-10H2,1-2H3.
What are the key properties of 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline?
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline has a molecular weight of 289.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 61012733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).