3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine

C18H28N2 — CID 4719008

IUPAC3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine
SMILESCn1cccc1CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H28N2/c1-16-7-14-8-17(2,11-16)13-18(9-14,12-16)19-10-15-5-4-6-20(15)3/h4-6,14,19H,7-13H2,1-3H3
InChIKeyRWEQMTOXLAAIBO-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.86
Rot. Bonds3

About 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine

3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine (PubChem CID 4719008) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine.

Molecular Properties

Compound Name3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine
PubChem CID4719008
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine
SMILESCn1cccc1CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H28N2/c1-16-7-14-8-17(2,11-16)13-18(9-14,12-16)19-10-15-5-4-6-20(15)3/h4-6,14,19H,7-13H2,1-3H3
InChIKeyRWEQMTOXLAAIBO-UHFFFAOYSA-N
XLogP3.86
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine?
The IUPAC name of 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine (CID 4719008) is 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine.
What is the SMILES notation for 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine?
The canonical SMILES for 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine is Cn1cccc1CNC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine?
The InChIKey is RWEQMTOXLAAIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-16-7-14-8-17(2,11-16)13-18(9-14,12-16)19-10-15-5-4-6-20(15)3/h4-6,14,19H,7-13H2,1-3H3.
What are the key properties of 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine?
3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine has a molecular weight of 272.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine is sourced from PubChem (CID 4719008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).