3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine

C17H27NO — CID 105033580

IUPAC3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine
SMILESCC12CC3CC(C1)CC(C(N)C1=COCCC1)(C3)C2
InChIInChI=1S/C17H27NO/c1-16-6-12-5-13(7-16)9-17(8-12,11-16)15(18)14-3-2-4-19-10-14/h10,12-13,15H,2-9,11,18H2,1H3
InChIKeyMQTPTWWXZHNTGY-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.61
Rot. Bonds2

About 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine

3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine (PubChem CID 105033580) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine
PubChem CID105033580
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine
SMILESCC12CC3CC(C1)CC(C(N)C1=COCCC1)(C3)C2
InChIInChI=1S/C17H27NO/c1-16-6-12-5-13(7-16)9-17(8-12,11-16)15(18)14-3-2-4-19-10-14/h10,12-13,15H,2-9,11,18H2,1H3
InChIKeyMQTPTWWXZHNTGY-UHFFFAOYSA-N
XLogP3.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine?
The IUPAC name of 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine (CID 105033580) is 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine is CC12CC3CC(C1)CC(C(N)C1=COCCC1)(C3)C2.
What is the InChIKey of 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine?
The InChIKey is MQTPTWWXZHNTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-16-6-12-5-13(7-16)9-17(8-12,11-16)15(18)14-3-2-4-19-10-14/h10,12-13,15H,2-9,11,18H2,1H3.
What are the key properties of 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine?
3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine has a molecular weight of 261.41 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-5-yl-(3-methyl-1-adamantyl)methanamine is sourced from PubChem (CID 105033580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).