N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline

C18H24N2O — CID 64852701

IUPACN-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline
SMILESCCOC1CC(Nc2cccc(-n3cccc3)c2)C1(C)C
InChIInChI=1S/C18H24N2O/c1-4-21-17-13-16(18(17,2)3)19-14-8-7-9-15(12-14)20-10-5-6-11-20/h5-12,16-17,19H,4,13H2,1-3H3
InChIKeyVDPHXVJYWOQECN-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.09
Rot. Bonds5

About N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline

N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline (PubChem CID 64852701) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline.

Molecular Properties

Compound NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline
PubChem CID64852701
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline
SMILESCCOC1CC(Nc2cccc(-n3cccc3)c2)C1(C)C
InChIInChI=1S/C18H24N2O/c1-4-21-17-13-16(18(17,2)3)19-14-8-7-9-15(12-14)20-10-5-6-11-20/h5-12,16-17,19H,4,13H2,1-3H3
InChIKeyVDPHXVJYWOQECN-UHFFFAOYSA-N
XLogP4.09
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline?
The IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline (CID 64852701) is N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline.
What is the SMILES notation for N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline?
The canonical SMILES for N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline is CCOC1CC(Nc2cccc(-n3cccc3)c2)C1(C)C.
What is the InChIKey of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline?
The InChIKey is VDPHXVJYWOQECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-4-21-17-13-16(18(17,2)3)19-14-8-7-9-15(12-14)20-10-5-6-11-20/h5-12,16-17,19H,4,13H2,1-3H3.
What are the key properties of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline?
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline has a molecular weight of 284.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline is sourced from PubChem (CID 64852701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).