N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline

C14H19N3O3 — CID 66370193

IUPACN-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CC2CCC(C1)O2
InChIInChI=1S/C14H19N3O3/c1-15-14-5-2-11(17(18)19)6-10(14)7-16-8-12-3-4-13(9-16)20-12/h2,5-6,12-13,15H,3-4,7-9H2,1H3
InChIKeyWPJQYEUUIHJTOJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.00
Rot. Bonds4

About N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline

N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline (PubChem CID 66370193) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
PubChem CID66370193
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CC2CCC(C1)O2
InChIInChI=1S/C14H19N3O3/c1-15-14-5-2-11(17(18)19)6-10(14)7-16-8-12-3-4-13(9-16)20-12/h2,5-6,12-13,15H,3-4,7-9H2,1H3
InChIKeyWPJQYEUUIHJTOJ-UHFFFAOYSA-N
XLogP2.00
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.00
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-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline
CID 114596595
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
CID 83099097
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
3-[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479563

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The IUPAC name of N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline (CID 66370193) is N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline.
What is the SMILES notation for N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The canonical SMILES for N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline is CNc1ccc([N+](=O)[O-])cc1CN1CC2CCC(C1)O2.
What is the InChIKey of N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The InChIKey is WPJQYEUUIHJTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-15-14-5-2-11(17(18)19)6-10(14)7-16-8-12-3-4-13(9-16)20-12/h2,5-6,12-13,15H,3-4,7-9H2,1H3.
What are the key properties of N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline has a molecular weight of 277.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline is sourced from PubChem (CID 66370193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).