5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline

C22H31NO — CID 176968347

IUPAC5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline
SMILESCCCC(CCC)Oc1ccc(-c2ccc(C)c(N(C)C)c2)cc1
InChIInChI=1S/C22H31NO/c1-6-8-20(9-7-2)24-21-14-12-18(13-15-21)19-11-10-17(3)22(16-19)23(4)5/h10-16,20H,6-9H2,1-5H3
InChIKeyFDHWMBGBFXYUTL-UHFFFAOYSA-N
MW325.50 g/mol
LogP6.08
Rot. Bonds8

About 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline

5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline (PubChem CID 176968347) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline.

Molecular Properties

Compound Name5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline
PubChem CID176968347
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline
SMILESCCCC(CCC)Oc1ccc(-c2ccc(C)c(N(C)C)c2)cc1
InChIInChI=1S/C22H31NO/c1-6-8-20(9-7-2)24-21-14-12-18(13-15-21)19-11-10-17(3)22(16-19)23(4)5/h10-16,20H,6-9H2,1-5H3
InChIKeyFDHWMBGBFXYUTL-UHFFFAOYSA-N
XLogP6.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline?
The IUPAC name of 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline (CID 176968347) is 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline.
What is the SMILES notation for 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline?
The canonical SMILES for 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline is CCCC(CCC)Oc1ccc(-c2ccc(C)c(N(C)C)c2)cc1.
What is the InChIKey of 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline?
The InChIKey is FDHWMBGBFXYUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-6-8-20(9-7-2)24-21-14-12-18(13-15-21)19-11-10-17(3)22(16-19)23(4)5/h10-16,20H,6-9H2,1-5H3.
What are the key properties of 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline?
5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline has a molecular weight of 325.50 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptan-4-yloxyphenyl)-N,N,2-trimethylaniline is sourced from PubChem (CID 176968347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).