[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine

C26H43ClN4 — CID 173455288

IUPAC[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine
SMILESCC(=NNC(C)(C)C)C1CC2C=CC1C2.CC(C)(C)/N=N/C(C)(Cl)C1CC2C=CC1C2
InChIInChI=1S/C13H21ClN2.C13H22N2/c1-12(2,3)15-16-13(4,14)11-8-9-5-6-10(11)7-9;1-9(14-15-13(2,3)4)12-8-10-5-6-11(12)7-10/h5-6,9-11H,7-8H2,1-4H3;5-6,10-12,15H,7-8H2,1-4H3/b16-15+;
InChIKeyMFKLUPLLYSQXJZ-GEEYTBSJSA-N
MW447.11 g/mol
LogP7.37
Rot. Bonds4

About [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine

[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine (PubChem CID 173455288) has the molecular formula C26H43ClN4 and a molecular weight of 447.11 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine
PubChem CID173455288
Molecular FormulaC26H43ClN4
Molecular Weight447.11 g/mol
Exact Mass446.32
IUPAC Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine
SMILESCC(=NNC(C)(C)C)C1CC2C=CC1C2.CC(C)(C)/N=N/C(C)(Cl)C1CC2C=CC1C2
InChIInChI=1S/C13H21ClN2.C13H22N2/c1-12(2,3)15-16-13(4,14)11-8-9-5-6-10(11)7-9;1-9(14-15-13(2,3)4)12-8-10-5-6-11(12)7-10/h5-6,9-11H,7-8H2,1-4H3;5-6,10-12,15H,7-8H2,1-4H3/b16-15+;
InChIKeyMFKLUPLLYSQXJZ-GEEYTBSJSA-N
XLogP7.37
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.11
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylidene]hydroxylamine
CID 5365542
(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-methoxyethanimine
CID 155319054
5-prop-1-en-2-ylbicyclo[2.2.1]hept-2-ene
CID 158918513
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 10655978
N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetic acid
CID 24691859
[2-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dichloroethyl]silane
CID 123708298
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde
CID 163214887
N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54017402
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine?
The IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine (CID 173455288) is [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine?
The canonical SMILES for [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine is CC(=NNC(C)(C)C)C1CC2C=CC1C2.CC(C)(C)/N=N/C(C)(Cl)C1CC2C=CC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine?
The InChIKey is MFKLUPLLYSQXJZ-GEEYTBSJSA-N. The full InChI is InChI=1S/C13H21ClN2.C13H22N2/c1-12(2,3)15-16-13(4,14)11-8-9-5-6-10(11)7-9;1-9(14-15-13(2,3)4)12-8-10-5-6-11(12)7-10/h5-6,9-11H,7-8H2,1-4H3;5-6,10-12,15H,7-8H2,1-4H3/b16-15+;.
What are the key properties of [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine?
[1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine has a molecular weight of 447.11 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]hept-5-enyl)-1-chloroethyl]-tert-butyldiazene;N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylideneamino]-2-methylpropan-2-amine is sourced from PubChem (CID 173455288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).