5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline

C16H22N2O — CID 55060260

IUPAC5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESCOc1ccc(C(C)(C)C)cc1NCc1ccc[nH]1
InChIInChI=1S/C16H22N2O/c1-16(2,3)12-7-8-15(19-4)14(10-12)18-11-13-6-5-9-17-13/h5-10,17-18H,11H2,1-4H3
InChIKeyURRHCIYSWMIQFA-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.93
Rot. Bonds4

About 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline

5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline (PubChem CID 55060260) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline
PubChem CID55060260
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESCOc1ccc(C(C)(C)C)cc1NCc1ccc[nH]1
InChIInChI=1S/C16H22N2O/c1-16(2,3)12-7-8-15(19-4)14(10-12)18-11-13-6-5-9-17-13/h5-10,17-18H,11H2,1-4H3
InChIKeyURRHCIYSWMIQFA-UHFFFAOYSA-N
XLogP3.93
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline?
The IUPAC name of 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline (CID 55060260) is 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline.
What is the SMILES notation for 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline?
The canonical SMILES for 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline is COc1ccc(C(C)(C)C)cc1NCc1ccc[nH]1.
What is the InChIKey of 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline?
The InChIKey is URRHCIYSWMIQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)12-7-8-15(19-4)14(10-12)18-11-13-6-5-9-17-13/h5-10,17-18H,11H2,1-4H3.
What are the key properties of 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline?
5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline has a molecular weight of 258.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline is sourced from PubChem (CID 55060260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).