tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine

C16H22N2 — CID 123536935

IUPACtetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine
SMILESNc1cc2c(cc1N)C1CC3CCC2CCC3C1
InChIInChI=1S/C16H22N2/c17-15-7-13-9-1-3-10-5-12(6-11(10)4-2-9)14(13)8-16(15)18/h7-12H,1-6,17-18H2
InChIKeySDEKVOYBMRLFSZ-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.63
Rot. Bonds

About tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine

tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine (PubChem CID 123536935) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine.

Molecular Properties

Compound Nametetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine
PubChem CID123536935
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Nametetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine
SMILESNc1cc2c(cc1N)C1CC3CCC2CCC3C1
InChIInChI=1S/C16H22N2/c17-15-7-13-9-1-3-10-5-12(6-11(10)4-2-9)14(13)8-16(15)18/h7-12H,1-6,17-18H2
InChIKeySDEKVOYBMRLFSZ-UHFFFAOYSA-N
XLogP3.63
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine
CID 129405648
4-cycloheptyl-3-cyclooctylaniline
CID 170224279
4-amino-2,6-dicyclohexylphenol
CID 18959879
2-cyclobutylbenzene-1,4-diamine
CID 57027381
3-[(1S,6S)-3-bicyclo[4.1.0]heptanyl]-1-methylpyrazol-5-amine
CID 178191038
4,6-dicyclopropyl-3-methylbenzene-1,2-diamine
CID 124706868
5-cyclopentyl-4-methylbenzene-1,3-diamine
CID 54013593
3-amino-5-cyclopropyl-6-fluoro-1-methylpyridin-2-one
CID 164558563
2,6-dicyclopropylaniline
CID 129249080
6-(4-cyclohexylcyclohexyl)naphthalen-2-amine
CID 59915736
4-amino-2-cyclohexylphenol
CID 4606632
2-cyclohexyl-4-fluoroaniline
CID 15335253

Frequently Asked Questions

What is the IUPAC name of tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine?
The IUPAC name of tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine (CID 123536935) is tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine.
What is the SMILES notation for tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine?
The canonical SMILES for tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine is Nc1cc2c(cc1N)C1CC3CCC2CCC3C1.
What is the InChIKey of tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine?
The InChIKey is SDEKVOYBMRLFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c17-15-7-13-9-1-3-10-5-12(6-11(10)4-2-9)14(13)8-16(15)18/h7-12H,1-6,17-18H2.
What are the key properties of tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine?
tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine has a molecular weight of 242.37 g/mol, XLogP of 3.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[8.3.2.18,11.02,7]hexadeca-2,4,6-triene-4,5-diamine is sourced from PubChem (CID 123536935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).