N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline

C17H25N — CID 173081680

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
SMILESCC(C)=CCC/C(C)=C/CNc1ccc(C)cc1
InChIInChI=1S/C17H25N/c1-14(2)6-5-7-15(3)12-13-18-17-10-8-16(4)9-11-17/h6,8-12,18H,5,7,13H2,1-4H3/b15-12+
InChIKeyNMTFYSQBBLHLDE-NTCAYCPXSA-N
MW243.39 g/mol
LogP5.10
Rot. Bonds6

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline (PubChem CID 173081680) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
PubChem CID173081680
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
SMILESCC(C)=CCC/C(C)=C/CNc1ccc(C)cc1
InChIInChI=1S/C17H25N/c1-14(2)6-5-7-15(3)12-13-18-17-10-8-16(4)9-11-17/h6,8-12,18H,5,7,13H2,1-4H3/b15-12+
InChIKeyNMTFYSQBBLHLDE-NTCAYCPXSA-N
XLogP5.10
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 ≤ 55.10
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

4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid
CID 67762934
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163
N-(3,7-dimethylocta-2,6-dienyl)-2-methoxyaniline
CID 68706568
1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene
CID 139586981
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 176697380
(2S)-6-methyl-2-(4-methylphenyl)hept-5-en-2-ol
CID 46845040
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
CID 12748555

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline (CID 173081680) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline is CC(C)=CCC/C(C)=C/CNc1ccc(C)cc1.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline?
The InChIKey is NMTFYSQBBLHLDE-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H25N/c1-14(2)6-5-7-15(3)12-13-18-17-10-8-16(4)9-11-17/h6,8-12,18H,5,7,13H2,1-4H3/b15-12+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline has a molecular weight of 243.39 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline is sourced from PubChem (CID 173081680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).