8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine

C18H27N3O2 — CID 58964801

IUPAC8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)(C)N1C2CCC1CC(NCc1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H27N3O2/c1-18(2,3)20-15-8-9-16(20)11-14(10-15)19-12-13-6-4-5-7-17(13)21(22)23/h4-7,14-16,19H,8-12H2,1-3H3
InChIKeyCYNOLRAEOGDVHF-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.48
Rot. Bonds4

About 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine

8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 58964801) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID58964801
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)(C)N1C2CCC1CC(NCc1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H27N3O2/c1-18(2,3)20-15-8-9-16(20)11-14(10-15)19-12-13-6-4-5-7-17(13)21(22)23/h4-7,14-16,19H,8-12H2,1-3H3
InChIKeyCYNOLRAEOGDVHF-UHFFFAOYSA-N
XLogP3.48
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.48
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'}

Analyze 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926173
3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926221
N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747379
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 119124367
N-[(2-nitrophenyl)methyl]adamantan-2-amine
CID 792005
1-cyclopropyl-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 103114661
N-[(2-nitrophenyl)methyl]-2-propylcyclopropan-1-amine
CID 103711632
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
N-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43730633
1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 119040628

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 58964801) is 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine is CC(C)(C)N1C2CCC1CC(NCc1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is CYNOLRAEOGDVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2,3)20-15-8-9-16(20)11-14(10-15)19-12-13-6-4-5-7-17(13)21(22)23/h4-7,14-16,19H,8-12H2,1-3H3.
What are the key properties of 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine?
8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 317.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 58964801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).