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

C21H30Cl2N2O — CID 21184190

IUPAC3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride
SMILESCc1cc(-c2cccc(N)c2)cc(C)c1OCC1CCCN(C)C1.Cl.Cl
InChIInChI=1S/C21H28N2O.2ClH/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;2*1H
InChIKeyJOOHARKNIQQQBS-UHFFFAOYSA-N
MW397.39 g/mol
LogP5.12
Rot. Bonds4

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

3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride (PubChem CID 21184190) has the molecular formula C21H30Cl2N2O and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride
PubChem CID21184190
Molecular FormulaC21H30Cl2N2O
Molecular Weight397.39 g/mol
Exact Mass396.17
IUPAC Name3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride
SMILESCc1cc(-c2cccc(N)c2)cc(C)c1OCC1CCCN(C)C1.Cl.Cl
InChIInChI=1S/C21H28N2O.2ClH/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;2*1H
InChIKeyJOOHARKNIQQQBS-UHFFFAOYSA-N
XLogP5.12
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride?
The IUPAC name of 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride (CID 21184190) is 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride.
What is the SMILES notation for 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride?
The canonical SMILES for 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride is Cc1cc(-c2cccc(N)c2)cc(C)c1OCC1CCCN(C)C1.Cl.Cl.
What is the InChIKey of 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride?
The InChIKey is JOOHARKNIQQQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O.2ClH/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;2*1H.
What are the key properties of 3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride?
3-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]aniline;dihydrochloride has a molecular weight of 397.39 g/mol, XLogP of 5.12, 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;dihydrochloride is sourced from PubChem (CID 21184190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).