N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate

C24H46ClN3O2 — CID 157084875

IUPACN,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate
SMILESC(=NC1CCCCC1)=NC1CCCCC1.CC(C)COC(=O)Cl.CCN(CC)CC
InChIInChI=1S/C13H22N2.C6H15N.C5H9ClO2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-4-7(5-2)6-3;1-4(2)3-8-5(6)7/h12-13H,1-10H2;4-6H2,1-3H3;4H,3H2,1-2H3
InChIKeyADYZDUWPXMYCGJ-UHFFFAOYSA-N
MW444.10 g/mol
LogP7.19
Rot. Bonds7

About N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate

N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate (PubChem CID 157084875) has the molecular formula C24H46ClN3O2 and a molecular weight of 444.10 g/mol. Its IUPAC name is N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate.

Molecular Properties

Compound NameN,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate
PubChem CID157084875
Molecular FormulaC24H46ClN3O2
Molecular Weight444.10 g/mol
Exact Mass443.33
IUPAC NameN,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate
SMILESC(=NC1CCCCC1)=NC1CCCCC1.CC(C)COC(=O)Cl.CCN(CC)CC
InChIInChI=1S/C13H22N2.C6H15N.C5H9ClO2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-4-7(5-2)6-3;1-4(2)3-8-5(6)7/h12-13H,1-10H2;4-6H2,1-3H3;4H,3H2,1-2H3
InChIKeyADYZDUWPXMYCGJ-UHFFFAOYSA-N
XLogP7.19
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.10
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-dicyclohexylmethanediimine;N-ethyl-N-propan-2-ylpropan-2-amine;2,2,2-trichloroacetic acid
CID 88510000
N,N'-dicyclohexylmethanediimine;propan-2-one
CID 142827484
acetic acid;2-methylpropyl carbonochloridate
CID 90713933
formic acid;2-methylpropyl carbonochloridate
CID 160930750
N,N'-dicyclohexylmethanediimine;λ2-plumbane
CID 174956509
bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
CID 118088624
N,N'-dicyclohexylmethanediimine;ethynoxyethane
CID 21481424
sodium;N,N'-dicyclohexylmethanediimine;hydride
CID 175020266
N-cyclohexyl-N'-[1-(cyclohexyliminomethylideneamino)ethyl]methanediimine
CID 141213199
2-methylpropyl N-cyclopentyl-N-methylcarbamate
CID 163485016
CID 159949991
CID 159949991
3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate
CID 142109990

Frequently Asked Questions

What is the IUPAC name of N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate?
The IUPAC name of N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate (CID 157084875) is N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate.
What is the SMILES notation for N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate?
The canonical SMILES for N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate is C(=NC1CCCCC1)=NC1CCCCC1.CC(C)COC(=O)Cl.CCN(CC)CC.
What is the InChIKey of N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate?
The InChIKey is ADYZDUWPXMYCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2.C6H15N.C5H9ClO2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-4-7(5-2)6-3;1-4(2)3-8-5(6)7/h12-13H,1-10H2;4-6H2,1-3H3;4H,3H2,1-2H3.
What are the key properties of N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate?
N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate has a molecular weight of 444.10 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;2-methylpropyl carbonochloridate is sourced from PubChem (CID 157084875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).