N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline

C21H35N — CID 123550501

IUPACN-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline
SMILESCCCC=C(C)N(CCC(C)(C)C)c1cc(C)c(C)cc1C
InChIInChI=1S/C21H35N/c1-9-10-11-19(5)22(13-12-21(6,7)8)20-15-17(3)16(2)14-18(20)4/h11,14-15H,9-10,12-13H2,1-8H3
InChIKeyREZYJUCVJOSUDK-UHFFFAOYSA-N
MW301.52 g/mol
LogP6.56
Rot. Bonds6

About N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline

N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline (PubChem CID 123550501) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline
PubChem CID123550501
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC NameN-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline
SMILESCCCC=C(C)N(CCC(C)(C)C)c1cc(C)c(C)cc1C
InChIInChI=1S/C21H35N/c1-9-10-11-19(5)22(13-12-21(6,7)8)20-15-17(3)16(2)14-18(20)4/h11,14-15H,9-10,12-13H2,1-8H3
InChIKeyREZYJUCVJOSUDK-UHFFFAOYSA-N
XLogP6.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline (CID 123550501) is N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline is CCCC=C(C)N(CCC(C)(C)C)c1cc(C)c(C)cc1C.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline?
The InChIKey is REZYJUCVJOSUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-9-10-11-19(5)22(13-12-21(6,7)8)20-15-17(3)16(2)14-18(20)4/h11,14-15H,9-10,12-13H2,1-8H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline?
N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline has a molecular weight of 301.52 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-hex-2-en-2-yl-2,4,5-trimethylaniline is sourced from PubChem (CID 123550501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).