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

C16H23N3O2 — CID 63076052

IUPAC2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline
SMILESCc1c(NCC2CC3CCC(C2)N3C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-11-15(4-3-5-16(11)19(20)21)17-10-12-8-13-6-7-14(9-12)18(13)2/h3-5,12-14,17H,6-10H2,1-2H3
InChIKeyCGPHXAFIVVBCEM-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.19
Rot. Bonds4

About 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline

2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline (PubChem CID 63076052) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline
PubChem CID63076052
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline
SMILESCc1c(NCC2CC3CCC(C2)N3C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-11-15(4-3-5-16(11)19(20)21)17-10-12-8-13-6-7-14(9-12)18(13)2/h3-5,12-14,17H,6-10H2,1-2H3
InChIKeyCGPHXAFIVVBCEM-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

3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
CID 61012733
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
CID 81039873
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 113282245
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-nitroaniline
CID 79082023
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
CID 43719623
1,3-dimethyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114504833
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline?
The IUPAC name of 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline (CID 63076052) is 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline.
What is the SMILES notation for 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline?
The canonical SMILES for 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline is Cc1c(NCC2CC3CCC(C2)N3C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline?
The InChIKey is CGPHXAFIVVBCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-15(4-3-5-16(11)19(20)21)17-10-12-8-13-6-7-14(9-12)18(13)2/h3-5,12-14,17H,6-10H2,1-2H3.
What are the key properties of 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline?
2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-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 2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 63076052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).