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

C16H23N3O2 — CID 62739121

IUPAC8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCCNC1CC2CCC(C1)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O2/c1-2-9-17-12-10-15-7-8-16(11-12)18(15)13-3-5-14(6-4-13)19(20)21/h3-6,12,15-17H,2,7-11H2,1H3
InChIKeySQUNQGSWNBOIAQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.09
Rot. Bonds5

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

8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 62739121) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID62739121
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCCNC1CC2CCC(C1)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O2/c1-2-9-17-12-10-15-7-8-16(11-12)18(15)13-3-5-14(6-4-13)19(20)21/h3-6,12,15-17H,2,7-11H2,1H3
InChIKeySQUNQGSWNBOIAQ-UHFFFAOYSA-N
XLogP3.09
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.09
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

N-ethyl-8-(3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62738604
N-propyl-8-pyrimidin-5-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 107590090
3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine
CID 64722049
8-(2,6-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738579
2,2-dimethyl-3-(4-nitrophenyl)-N-propylcyclobutan-1-amine
CID 81416896
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
CID 62712900
5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
CID 82017052
4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 11624590
N-ethyl-8-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62739107
8-(2,4-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739794
8-[3-(ethylamino)-5-nitrophenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80818737

Frequently Asked Questions

What is the IUPAC name of 8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (CID 62739121) is 8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine is CCCNC1CC2CCC(C1)N2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is SQUNQGSWNBOIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-9-17-12-10-15-7-8-16(11-12)18(15)13-3-5-14(6-4-13)19(20)21/h3-6,12,15-17H,2,7-11H2,1H3.
What are the key properties of 8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?
8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 289.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 62739121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).