1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine

C19H35N — CID 107894228

IUPAC1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine
SMILESCCCC(C)C(CC12CC3CC(CC(C3)C1)C2)NCC
InChIInChI=1S/C19H35N/c1-4-6-14(3)18(20-5-2)13-19-10-15-7-16(11-19)9-17(8-15)12-19/h14-18,20H,4-13H2,1-3H3
InChIKeyJUKBYZKKOPHNSQ-UHFFFAOYSA-N
MW277.50 g/mol
LogP5.01
Rot. Bonds7

About 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine

1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine (PubChem CID 107894228) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine
PubChem CID107894228
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine
SMILESCCCC(C)C(CC12CC3CC(CC(C3)C1)C2)NCC
InChIInChI=1S/C19H35N/c1-4-6-14(3)18(20-5-2)13-19-10-15-7-16(11-19)9-17(8-15)12-19/h14-18,20H,4-13H2,1-3H3
InChIKeyJUKBYZKKOPHNSQ-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine?
The IUPAC name of 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine (CID 107894228) is 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine.
What is the SMILES notation for 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine?
The canonical SMILES for 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine is CCCC(C)C(CC12CC3CC(CC(C3)C1)C2)NCC.
What is the InChIKey of 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine?
The InChIKey is JUKBYZKKOPHNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N/c1-4-6-14(3)18(20-5-2)13-19-10-15-7-16(11-19)9-17(8-15)12-19/h14-18,20H,4-13H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine?
1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine has a molecular weight of 277.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-ethyl-3-methylhexan-2-amine is sourced from PubChem (CID 107894228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).