3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline

C21H28N2O — CID 21184167

IUPAC3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline
SMILESCc1cc(-c2cccc(N)c2)cc(C)c1OCC1CCCN(C)C1
InChIInChI=1S/C21H28N2O/c1-15-10-19(18-7-4-8-20(22)12-18)11-16(2)21(15)24-14-17-6-5-9-23(3)13-17/h4,7-8,10-12,17H,5-6,9,13-14,22H2,1-3H3
InChIKeyKMZBLZVAMWGJMW-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.27
Rot. Bonds4

About 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline

3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline (PubChem CID 21184167) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline
PubChem CID21184167
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline
SMILESCc1cc(-c2cccc(N)c2)cc(C)c1OCC1CCCN(C)C1
InChIInChI=1S/C21H28N2O/c1-15-10-19(18-7-4-8-20(22)12-18)11-16(2)21(15)24-14-17-6-5-9-23(3)13-17/h4,7-8,10-12,17H,5-6,9,13-14,22H2,1-3H3
InChIKeyKMZBLZVAMWGJMW-UHFFFAOYSA-N
XLogP4.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline?
The IUPAC name of 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline (CID 21184167) is 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline.
What is the SMILES notation for 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline?
The canonical SMILES for 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline is Cc1cc(-c2cccc(N)c2)cc(C)c1OCC1CCCN(C)C1.
What is the InChIKey of 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline?
The InChIKey is KMZBLZVAMWGJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-15-10-19(18-7-4-8-20(22)12-18)11-16(2)21(15)24-14-17-6-5-9-23(3)13-17/h4,7-8,10-12,17H,5-6,9,13-14,22H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline?
3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline has a molecular weight of 324.47 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline is sourced from PubChem (CID 21184167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).