2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline

C22H35N — CID 146436192

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline
SMILESCCCCCc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(N)c1
InChIInChI=1S/C22H35N/c1-6-7-8-12-20-15-19(5)21(22(23)16-20)14-13-18(4)11-9-10-17(2)3/h10,13,15-16H,6-9,11-12,14,23H2,1-5H3/b18-13+
InChIKeyRUSXHPPTFJGEKO-QGOAFFKASA-N
MW313.53 g/mol
LogP6.55
Rot. Bonds9

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline (PubChem CID 146436192) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline
PubChem CID146436192
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline
SMILESCCCCCc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(N)c1
InChIInChI=1S/C22H35N/c1-6-7-8-12-20-15-19(5)21(22(23)16-20)14-13-18(4)11-9-10-17(2)3/h10,13,15-16H,6-9,11-12,14,23H2,1-5H3/b18-13+
InChIKeyRUSXHPPTFJGEKO-QGOAFFKASA-N
XLogP6.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
CID 158229951
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trimethylbenzene
CID 102457415
[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 59444407
[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
CID 156751543
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol
CID 167459407
ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate
CID 170609109
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole
CID 156570794
methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 156751514
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol
CID 123162823
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline (CID 146436192) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline is CCCCCc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(N)c1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline?
The InChIKey is RUSXHPPTFJGEKO-QGOAFFKASA-N. The full InChI is InChI=1S/C22H35N/c1-6-7-8-12-20-15-19(5)21(22(23)16-20)14-13-18(4)11-9-10-17(2)3/h10,13,15-16H,6-9,11-12,14,23H2,1-5H3/b18-13+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline has a molecular weight of 313.53 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline is sourced from PubChem (CID 146436192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).