1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine

C20H31N — CID 154201362

IUPAC1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine
SMILESCCCC(N)C1(C23CC4CC(CC(C4)C2)C3)C=CC=CC1
InChIInChI=1S/C20H31N/c1-2-6-18(21)20(7-4-3-5-8-20)19-12-15-9-16(13-19)11-17(10-15)14-19/h3-5,7,15-18H,2,6,8-14,21H2,1H3
InChIKeyXREPSDIJVYJIKK-UHFFFAOYSA-N
MW285.48 g/mol
LogP4.83
Rot. Bonds4

About 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine

1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine (PubChem CID 154201362) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine
PubChem CID154201362
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine
SMILESCCCC(N)C1(C23CC4CC(CC(C4)C2)C3)C=CC=CC1
InChIInChI=1S/C20H31N/c1-2-6-18(21)20(7-4-3-5-8-20)19-12-15-9-16(13-19)11-17(10-15)14-19/h3-5,7,15-18H,2,6,8-14,21H2,1H3
InChIKeyXREPSDIJVYJIKK-UHFFFAOYSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine?
The IUPAC name of 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine (CID 154201362) is 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine?
The canonical SMILES for 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine is CCCC(N)C1(C23CC4CC(CC(C4)C2)C3)C=CC=CC1.
What is the InChIKey of 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine?
The InChIKey is XREPSDIJVYJIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-2-6-18(21)20(7-4-3-5-8-20)19-12-15-9-16(13-19)11-17(10-15)14-19/h3-5,7,15-18H,2,6,8-14,21H2,1H3.
What are the key properties of 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine?
1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine has a molecular weight of 285.48 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)cyclohexa-2,4-dien-1-yl]butan-1-amine is sourced from PubChem (CID 154201362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).