(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine

C23H39N — CID 165083551

IUPAC(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H39N/c1-18(2)6-4-7-19(3)8-11-24-10-5-9-23-15-20-12-21(16-23)14-22(13-20)17-23/h6,8,20-22,24H,4-5,7,9-17H2,1-3H3/b19-8+
InChIKeyKRERGUCEIZTIJR-UFWORHAWSA-N
MW329.57 g/mol
LogP6.27
Rot. Bonds9

About (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine

(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine (PubChem CID 165083551) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine.

Molecular Properties

Compound Name(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine
PubChem CID165083551
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H39N/c1-18(2)6-4-7-19(3)8-11-24-10-5-9-23-15-20-12-21(16-23)14-22(13-20)17-23/h6,8,20-22,24H,4-5,7,9-17H2,1-3H3/b19-8+
InChIKeyKRERGUCEIZTIJR-UFWORHAWSA-N
XLogP6.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride
CID 165033961
N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)adamantan-1-amine
CID 123302484
N-(1-adamantyl)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]amino]acetamide
CID 46203480
N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride
CID 46866182
(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
CID 71735596
N'-(3,7,11-trimethyldodeca-2,6,10-trienyl)butane-1,4-diamine
CID 123875955
N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine
CID 147822843
3,7,11-trimethyl-N-(3-pyrrolidin-1-ylpropyl)dodeca-2,6,10-trien-1-amine
CID 72671729
(2E)-N-[3-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 144804929
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5362831
3,7-dimethyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 123672303
3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate
CID 78164768

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine?
The IUPAC name of (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine (CID 165083551) is (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine.
What is the SMILES notation for (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine?
The canonical SMILES for (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine is CC(C)=CCC/C(C)=C/CNCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine?
The InChIKey is KRERGUCEIZTIJR-UFWORHAWSA-N. The full InChI is InChI=1S/C23H39N/c1-18(2)6-4-7-19(3)8-11-24-10-5-9-23-15-20-12-21(16-23)14-22(13-20)17-23/h6,8,20-22,24H,4-5,7,9-17H2,1-3H3/b19-8+.
What are the key properties of (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine?
(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine has a molecular weight of 329.57 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine is sourced from PubChem (CID 165083551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).