1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine

C22H45ClN2 — CID 90886504

IUPAC1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine
SMILESCCCCN(CCCC)C1CCCCC1(Cl)N(CCCC)CCCC
InChIInChI=1S/C22H45ClN2/c1-5-9-17-24(18-10-6-2)21-15-13-14-16-22(21,23)25(19-11-7-3)20-12-8-4/h21H,5-20H2,1-4H3
InChIKeyLNVLBNWHPCSATG-UHFFFAOYSA-N
MW373.07 g/mol
LogP6.67
Rot. Bonds14

About 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine

1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine (PubChem CID 90886504) has the molecular formula C22H45ClN2 and a molecular weight of 373.07 g/mol. Its IUPAC name is 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine
PubChem CID90886504
Molecular FormulaC22H45ClN2
Molecular Weight373.07 g/mol
Exact Mass372.33
IUPAC Name1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine
SMILESCCCCN(CCCC)C1CCCCC1(Cl)N(CCCC)CCCC
InChIInChI=1S/C22H45ClN2/c1-5-9-17-24(18-10-6-2)21-15-13-14-16-22(21,23)25(19-11-7-3)20-12-8-4/h21H,5-20H2,1-4H3
InChIKeyLNVLBNWHPCSATG-UHFFFAOYSA-N
XLogP6.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.07
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-propylcyclohexanamine
CID 15751893
1-[2-[butyl(cyclopropyl)amino]ethyl]-N-methylcyclohexan-1-amine
CID 65241439
2-[butyl-(2-ethylcyclohexyl)amino]ethanol
CID 63861495
1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine
CID 91511608
N-butyl-N-(cyclobutylmethyl)-1-methylcyclopropan-1-amine
CID 146640101
[2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride
CID 140974005
2-(aminomethyl)-N-butyl-N-ethylcyclohexan-1-amine
CID 43293554
1-N,1-N-dibutyl-2-N,3,3-trimethylcyclopentane-1,2-diamine
CID 79864029
N-butyl-N-propyloxan-2-amine
CID 91513495
N-butyl-N-(cyclohexylmethyl)cyclohexanamine;hydrochloride
CID 174640221
1,2-dichloro-1-pentylcyclohexane
CID 174750569
N-butyl-N-propylpyrrolidin-2-amine
CID 90707555

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine?
The IUPAC name of 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine (CID 90886504) is 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine?
The canonical SMILES for 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine is CCCCN(CCCC)C1CCCCC1(Cl)N(CCCC)CCCC.
What is the InChIKey of 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine?
The InChIKey is LNVLBNWHPCSATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45ClN2/c1-5-9-17-24(18-10-6-2)21-15-13-14-16-22(21,23)25(19-11-7-3)20-12-8-4/h21H,5-20H2,1-4H3.
What are the key properties of 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine?
1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine has a molecular weight of 373.07 g/mol, XLogP of 6.67, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2-N,2-N-tetrabutyl-1-chlorocyclohexane-1,2-diamine is sourced from PubChem (CID 90886504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).