1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine

C18H36N2 — CID 107398176

IUPAC1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine
SMILESCCCNC1C(N(CC)CC2CCC2)CCCC1(C)C
InChIInChI=1S/C18H36N2/c1-5-13-19-17-16(11-8-12-18(17,3)4)20(6-2)14-15-9-7-10-15/h15-17,19H,5-14H2,1-4H3
InChIKeyXAFMISYNZIHOBO-UHFFFAOYSA-N
MW280.50 g/mol
LogP4.06
Rot. Bonds7

About 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine

1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine (PubChem CID 107398176) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine
PubChem CID107398176
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine
SMILESCCCNC1C(N(CC)CC2CCC2)CCCC1(C)C
InChIInChI=1S/C18H36N2/c1-5-13-19-17-16(11-8-12-18(17,3)4)20(6-2)14-15-9-7-10-15/h15-17,19H,5-14H2,1-4H3
InChIKeyXAFMISYNZIHOBO-UHFFFAOYSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine?
The IUPAC name of 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine (CID 107398176) is 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine.
What is the SMILES notation for 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine?
The canonical SMILES for 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine is CCCNC1C(N(CC)CC2CCC2)CCCC1(C)C.
What is the InChIKey of 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine?
The InChIKey is XAFMISYNZIHOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-5-13-19-17-16(11-8-12-18(17,3)4)20(6-2)14-15-9-7-10-15/h15-17,19H,5-14H2,1-4H3.
What are the key properties of 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine?
1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine has a molecular weight of 280.50 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(cyclobutylmethyl)-1-N-ethyl-3,3-dimethyl-2-N-propylcyclohexane-1,2-diamine is sourced from PubChem (CID 107398176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).