2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline

C21H29NO — CID 54796633

IUPAC2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
SMILESCc1cc(C)c(NCc2cccc(OCCC(C)C)c2)c(C)c1
InChIInChI=1S/C21H29NO/c1-15(2)9-10-23-20-8-6-7-19(13-20)14-22-21-17(4)11-16(3)12-18(21)5/h6-8,11-13,15,22H,9-10,14H2,1-5H3
InChIKeyCWBSBVSMPQBPSG-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.65
Rot. Bonds7

About 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline

2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline (PubChem CID 54796633) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
PubChem CID54796633
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
SMILESCc1cc(C)c(NCc2cccc(OCCC(C)C)c2)c(C)c1
InChIInChI=1S/C21H29NO/c1-15(2)9-10-23-20-8-6-7-19(13-20)14-22-21-17(4)11-16(3)12-18(21)5/h6-8,11-13,15,22H,9-10,14H2,1-5H3
InChIKeyCWBSBVSMPQBPSG-UHFFFAOYSA-N
XLogP5.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-trimethyl-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54796665
N-[(3-ethoxyphenyl)methyl]-2,4,6-trimethylaniline
CID 39368420
4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
CID 54796497
N-[[3-(3-methylbutoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797306
N-[(3-butoxyphenyl)methyl]-2,6-dimethylaniline
CID 39384036
1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307265
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
1-(chloromethyl)-3-(3-methylbutoxy)benzene
CID 28530201
ethane;1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307264
1-(4-fluorophenyl)-N-[[3-(3-methylbutoxy)phenyl]methyl]methanamine
CID 54803819
N-[(3-cyclopentyloxyphenyl)methyl]-2,4,6-trimethylaniline
CID 39446655
N,N-dimethyl-1-[3-(3-methylbutoxy)phenyl]methanamine
CID 142090571

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline?
The IUPAC name of 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline (CID 54796633) is 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline.
What is the SMILES notation for 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline?
The canonical SMILES for 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline is Cc1cc(C)c(NCc2cccc(OCCC(C)C)c2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline?
The InChIKey is CWBSBVSMPQBPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-15(2)9-10-23-20-8-6-7-19(13-20)14-22-21-17(4)11-16(3)12-18(21)5/h6-8,11-13,15,22H,9-10,14H2,1-5H3.
What are the key properties of 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline?
2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline has a molecular weight of 311.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54796633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).