N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine

C16H19BrN2O2 — CID 79760146

IUPACN-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine
SMILESO=[N+]([O-])c1cc(NC2CC3CC2C2CCCC32)ccc1Br
InChIInChI=1S/C16H19BrN2O2/c17-14-5-4-10(8-16(14)19(20)21)18-15-7-9-6-13(15)12-3-1-2-11(9)12/h4-5,8-9,11-13,15,18H,1-3,6-7H2
InChIKeyCZNIECMCFXHGHE-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.59
Rot. Bonds3

About N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine

N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine (PubChem CID 79760146) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine
PubChem CID79760146
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC NameN-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine
SMILESO=[N+]([O-])c1cc(NC2CC3CC2C2CCCC32)ccc1Br
InChIInChI=1S/C16H19BrN2O2/c17-14-5-4-10(8-16(14)19(20)21)18-15-7-9-6-13(15)12-3-1-2-11(9)12/h4-5,8-9,11-13,15,18H,1-3,6-7H2
InChIKeyCZNIECMCFXHGHE-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853920
N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine
CID 82718581
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
N-(3-fluoro-4-methylphenyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 43503194
N-(8-tricyclo[5.2.1.02,6]decanyl)-1,3-benzodioxol-5-amine
CID 43503205
N-(8-tricyclo[5.2.1.02,6]decanyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43503174
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
2-fluoro-5-(8-tricyclo[5.2.1.02,6]decanylamino)benzonitrile
CID 63477105
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine?
The IUPAC name of N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine (CID 79760146) is N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine is O=[N+]([O-])c1cc(NC2CC3CC2C2CCCC32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine?
The InChIKey is CZNIECMCFXHGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c17-14-5-4-10(8-16(14)19(20)21)18-15-7-9-6-13(15)12-3-1-2-11(9)12/h4-5,8-9,11-13,15,18H,1-3,6-7H2.
What are the key properties of N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine?
N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine has a molecular weight of 351.24 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine is sourced from PubChem (CID 79760146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).