2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline

C21H35N — CID 163588867

IUPAC2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline
SMILESC=C(C(C)C)N(CCCCCCCC)c1cc(C)ccc1C
InChIInChI=1S/C21H35N/c1-7-8-9-10-11-12-15-22(20(6)17(2)3)21-16-18(4)13-14-19(21)5/h13-14,16-17H,6-12,15H2,1-5H3
InChIKeyGNVDGTJBRRGWQW-UHFFFAOYSA-N
MW301.52 g/mol
LogP6.64
Rot. Bonds10

About 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline

2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline (PubChem CID 163588867) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline.

Molecular Properties

Compound Name2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline
PubChem CID163588867
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline
SMILESC=C(C(C)C)N(CCCCCCCC)c1cc(C)ccc1C
InChIInChI=1S/C21H35N/c1-7-8-9-10-11-12-15-22(20(6)17(2)3)21-16-18(4)13-14-19(21)5/h13-14,16-17H,6-12,15H2,1-5H3
InChIKeyGNVDGTJBRRGWQW-UHFFFAOYSA-N
XLogP6.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline?
The IUPAC name of 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline (CID 163588867) is 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline.
What is the SMILES notation for 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline?
The canonical SMILES for 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline is C=C(C(C)C)N(CCCCCCCC)c1cc(C)ccc1C.
What is the InChIKey of 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline?
The InChIKey is GNVDGTJBRRGWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-7-8-9-10-11-12-15-22(20(6)17(2)3)21-16-18(4)13-14-19(21)5/h13-14,16-17H,6-12,15H2,1-5H3.
What are the key properties of 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline?
2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline has a molecular weight of 301.52 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline is sourced from PubChem (CID 163588867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).