1-(1-adamantyl)-2-methyladamantane

C21H32 — CID 70177781

IUPAC1-(1-adamantyl)-2-methyladamantane
SMILESCC1C2CC3CC(C2)CC1(C12CC4CC(CC(C4)C1)C2)C3
InChIInChI=1S/C21H32/c1-13-19-6-17-5-18(7-19)12-21(13,11-17)20-8-14-2-15(9-20)4-16(3-14)10-20/h13-19H,2-12H2,1H3
InChIKeyDBRDKANWKAUFNX-UHFFFAOYSA-N
MW284.49 g/mol
LogP5.67
Rot. Bonds1

About 1-(1-adamantyl)-2-methyladamantane

1-(1-adamantyl)-2-methyladamantane (PubChem CID 70177781) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-methyladamantane.

Molecular Properties

Compound Name1-(1-adamantyl)-2-methyladamantane
PubChem CID70177781
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name1-(1-adamantyl)-2-methyladamantane
SMILESCC1C2CC3CC(C2)CC1(C12CC4CC(CC(C4)C1)C2)C3
InChIInChI=1S/C21H32/c1-13-19-6-17-5-18(7-19)12-21(13,11-17)20-8-14-2-15(9-20)4-16(3-14)10-20/h13-19H,2-12H2,1H3
InChIKeyDBRDKANWKAUFNX-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane
CID 150536545
1-(1-adamantyl)adamantane-2-carbonitrile
CID 152722083
2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate
CID 173050428
2-methyladamantane-1-carboxamide
CID 18421545
2-bromo-2-(2-methyl-1-adamantyl)acetic acid
CID 87461971
5-(1-adamantyl)adamantan-2-ol
CID 68898703
1-(1-adamantyl)-2-methylcyclopropan-1-amine
CID 79332665
2-(2-methyl-1-adamantyl)-1-piperidin-1-ylpropan-1-one
CID 142755612
2-(2-methyl-1-adamantyl)acetamide
CID 166176592
2-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67205612
but-2-enoic acid;1,2-dimethyladamantane
CID 162013696
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-methyladamantane?
The IUPAC name of 1-(1-adamantyl)-2-methyladamantane (CID 70177781) is 1-(1-adamantyl)-2-methyladamantane.
What is the SMILES notation for 1-(1-adamantyl)-2-methyladamantane?
The canonical SMILES for 1-(1-adamantyl)-2-methyladamantane is CC1C2CC3CC(C2)CC1(C12CC4CC(CC(C4)C1)C2)C3.
What is the InChIKey of 1-(1-adamantyl)-2-methyladamantane?
The InChIKey is DBRDKANWKAUFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32/c1-13-19-6-17-5-18(7-19)12-21(13,11-17)20-8-14-2-15(9-20)4-16(3-14)10-20/h13-19H,2-12H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-methyladamantane?
1-(1-adamantyl)-2-methyladamantane has a molecular weight of 284.49 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-methyladamantane is sourced from PubChem (CID 70177781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).