N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine

C18H29N — CID 105037117

IUPACN-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine
SMILESCC#CCCC(NC)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C18H29N/c1-4-5-6-7-16(19-3)18-11-14-8-15(12-18)10-17(2,9-14)13-18/h14-16,19H,6-13H2,1-3H3
InChIKeyDEGYQCIGNMYNED-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.98
Rot. Bonds4

About N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine

N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine (PubChem CID 105037117) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine.

Molecular Properties

Compound NameN-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine
PubChem CID105037117
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC NameN-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine
SMILESCC#CCCC(NC)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C18H29N/c1-4-5-6-7-16(19-3)18-11-14-8-15(12-18)10-17(2,9-14)13-18/h14-16,19H,6-13H2,1-3H3
InChIKeyDEGYQCIGNMYNED-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine?
The IUPAC name of N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine (CID 105037117) is N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine.
What is the SMILES notation for N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine?
The canonical SMILES for N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine is CC#CCCC(NC)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine?
The InChIKey is DEGYQCIGNMYNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N/c1-4-5-6-7-16(19-3)18-11-14-8-15(12-18)10-17(2,9-14)13-18/h14-16,19H,6-13H2,1-3H3.
What are the key properties of N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine?
N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine has a molecular weight of 259.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine is sourced from PubChem (CID 105037117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).