4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine

C18H32N2 — CID 79113300

IUPAC4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C1CCC(N)CC1
InChIInChI=1S/C18H32N2/c1-20(17-4-2-16(19)3-5-17)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-17H,2-12,19H2,1H3
InChIKeyDBBXNIFWKNUIPE-UHFFFAOYSA-N
MW276.47 g/mol
LogP3.40
Rot. Bonds3

About 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine

4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine (PubChem CID 79113300) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine
PubChem CID79113300
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C1CCC(N)CC1
InChIInChI=1S/C18H32N2/c1-20(17-4-2-16(19)3-5-17)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-17H,2-12,19H2,1H3
InChIKeyDBBXNIFWKNUIPE-UHFFFAOYSA-N
XLogP3.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine (CID 79113300) is 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine is CN(CC12CC3CC(CC(C3)C1)C2)C1CCC(N)CC1.
What is the InChIKey of 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is DBBXNIFWKNUIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2/c1-20(17-4-2-16(19)3-5-17)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-17H,2-12,19H2,1H3.
What are the key properties of 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine?
4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 276.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-adamantylmethyl)-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79113300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).