1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine

C19H35N — CID 79987248

IUPAC1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNC(C(C)CC)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C19H35N/c1-6-14(3)16(20-7-2)19-10-15-8-17(4,12-19)11-18(5,9-15)13-19/h14-16,20H,6-13H2,1-5H3
InChIKeyIKIFAAVUAZHSEV-UHFFFAOYSA-N
MW277.50 g/mol
LogP5.01
Rot. Bonds5

About 1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine

1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine (PubChem CID 79987248) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine
PubChem CID79987248
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNC(C(C)CC)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C19H35N/c1-6-14(3)16(20-7-2)19-10-15-8-17(4,12-19)11-18(5,9-15)13-19/h14-16,20H,6-13H2,1-5H3
InChIKeyIKIFAAVUAZHSEV-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine (CID 79987248) is 1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine is CCNC(C(C)CC)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine?
The InChIKey is IKIFAAVUAZHSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N/c1-6-14(3)16(20-7-2)19-10-15-8-17(4,12-19)11-18(5,9-15)13-19/h14-16,20H,6-13H2,1-5H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine?
1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine has a molecular weight of 277.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-N-ethyl-2-methylbutan-1-amine is sourced from PubChem (CID 79987248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).