2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline

C17H25N — CID 11746843

IUPAC2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline
SMILESCNc1ccccc1/C=C/[C@H](C)CCC=C(C)C
InChIInChI=1S/C17H25N/c1-14(2)8-7-9-15(3)12-13-16-10-5-6-11-17(16)18-4/h5-6,8,10-13,15,18H,7,9H2,1-4H3/b13-12+/t15-/m1/s1
InChIKeyJGWOGTDQGJEDHD-RDRICISKSA-N
MW243.39 g/mol
LogP5.12
Rot. Bonds6

About 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline

2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline (PubChem CID 11746843) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline.

Molecular Properties

Compound Name2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline
PubChem CID11746843
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline
SMILESCNc1ccccc1/C=C/[C@H](C)CCC=C(C)C
InChIInChI=1S/C17H25N/c1-14(2)8-7-9-15(3)12-13-16-10-5-6-11-17(16)18-4/h5-6,8,10-13,15,18H,7,9H2,1-4H3/b13-12+/t15-/m1/s1
InChIKeyJGWOGTDQGJEDHD-RDRICISKSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1E)-3,7-dimethylocta-1,6-dienyl]phenol
CID 175173281
1-[(1E)-3,7-dimethylocta-1,6-dienyl]-4-ethenoxybenzene
CID 170060920
5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one
CID 166512658
benzoic acid;N,6-dimethylhept-5-en-2-amine
CID 138630133
1-bromo-3,7-dimethylocta-1,6-diene
CID 154265835
[(1Z,4S)-4,8-dimethylnona-1,7-dienyl]benzene
CID 175723807
2-[3-(2-amino-2-oxoethoxy)-4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenoxy]acetamide
CID 146472717
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol
CID 57163744
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
(2Z)-4,8-dimethylnona-2,7-dienenitrile
CID 24972380
2,6-dimethylhept-5-enal
CID 158364508

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline?
The IUPAC name of 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline (CID 11746843) is 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline.
What is the SMILES notation for 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline?
The canonical SMILES for 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline is CNc1ccccc1/C=C/[C@H](C)CCC=C(C)C.
What is the InChIKey of 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline?
The InChIKey is JGWOGTDQGJEDHD-RDRICISKSA-N. The full InChI is InChI=1S/C17H25N/c1-14(2)8-7-9-15(3)12-13-16-10-5-6-11-17(16)18-4/h5-6,8,10-13,15,18H,7,9H2,1-4H3/b13-12+/t15-/m1/s1.
What are the key properties of 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline?
2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline has a molecular weight of 243.39 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3R)-3,7-dimethylocta-1,6-dienyl]-N-methylaniline is sourced from PubChem (CID 11746843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).