4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline

C17H29NO — CID 155032048

IUPAC4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline
SMILESCCC(OC)C(C)Cc1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C17H29NO/c1-7-16(19-6)12(2)10-13-11-14(17(3,4)5)8-9-15(13)18/h8-9,11-12,16H,7,10,18H2,1-6H3
InChIKeyZMARYPDMXVJXEC-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.17
Rot. Bonds5

About 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline

4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline (PubChem CID 155032048) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline
PubChem CID155032048
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline
SMILESCCC(OC)C(C)Cc1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C17H29NO/c1-7-16(19-6)12(2)10-13-11-14(17(3,4)5)8-9-15(13)18/h8-9,11-12,16H,7,10,18H2,1-6H3
InChIKeyZMARYPDMXVJXEC-UHFFFAOYSA-N
XLogP4.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline?
The IUPAC name of 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline (CID 155032048) is 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline.
What is the SMILES notation for 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline?
The canonical SMILES for 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline is CCC(OC)C(C)Cc1cc(C(C)(C)C)ccc1N.
What is the InChIKey of 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline?
The InChIKey is ZMARYPDMXVJXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-7-16(19-6)12(2)10-13-11-14(17(3,4)5)8-9-15(13)18/h8-9,11-12,16H,7,10,18H2,1-6H3.
What are the key properties of 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline?
4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline has a molecular weight of 263.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-methoxy-2-methylpentyl)aniline is sourced from PubChem (CID 155032048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).