2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline

C17H26ClNO — CID 64851175

IUPAC2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline
SMILESCc1ccc(NC2CC(OCC(C)C)C2(C)C)c(Cl)c1
InChIInChI=1S/C17H26ClNO/c1-11(2)10-20-16-9-15(17(16,4)5)19-14-7-6-12(3)8-13(14)18/h6-8,11,15-16,19H,9-10H2,1-5H3
InChIKeyHSOYBNJIFBSAET-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.90
Rot. Bonds5

About 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline

2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline (PubChem CID 64851175) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline
PubChem CID64851175
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline
SMILESCc1ccc(NC2CC(OCC(C)C)C2(C)C)c(Cl)c1
InChIInChI=1S/C17H26ClNO/c1-11(2)10-20-16-9-15(17(16,4)5)19-14-7-6-12(3)8-13(14)18/h6-8,11,15-16,19H,9-10H2,1-5H3
InChIKeyHSOYBNJIFBSAET-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline?
The IUPAC name of 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline (CID 64851175) is 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline.
What is the SMILES notation for 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline?
The canonical SMILES for 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline is Cc1ccc(NC2CC(OCC(C)C)C2(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline?
The InChIKey is HSOYBNJIFBSAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-11(2)10-20-16-9-15(17(16,4)5)19-14-7-6-12(3)8-13(14)18/h6-8,11,15-16,19H,9-10H2,1-5H3.
What are the key properties of 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline?
2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline has a molecular weight of 295.85 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline is sourced from PubChem (CID 64851175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).