3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline

C13H19ClN2O — CID 107390476

IUPAC3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline
SMILESCOC1(C)CCCN(c2ccc(N)cc2Cl)C1
InChIInChI=1S/C13H19ClN2O/c1-13(17-2)6-3-7-16(9-13)12-5-4-10(15)8-11(12)14/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyHWHXFSHQFFNSQZ-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.93
Rot. Bonds2

About 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline

3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline (PubChem CID 107390476) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline
PubChem CID107390476
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline
SMILESCOC1(C)CCCN(c2ccc(N)cc2Cl)C1
InChIInChI=1S/C13H19ClN2O/c1-13(17-2)6-3-7-16(9-13)12-5-4-10(15)8-11(12)14/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyHWHXFSHQFFNSQZ-UHFFFAOYSA-N
XLogP2.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline?
The IUPAC name of 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline (CID 107390476) is 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline.
What is the SMILES notation for 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline?
The canonical SMILES for 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline is COC1(C)CCCN(c2ccc(N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline?
The InChIKey is HWHXFSHQFFNSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-13(17-2)6-3-7-16(9-13)12-5-4-10(15)8-11(12)14/h4-5,8H,3,6-7,9,15H2,1-2H3.
What are the key properties of 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline?
3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline has a molecular weight of 254.76 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline is sourced from PubChem (CID 107390476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).