3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride

C12H19Cl3N2 — CID 90486232

IUPAC3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride
SMILESCC1CCCN(c2ccc(N)cc2Cl)C1.Cl.Cl
InChIInChI=1S/C12H17ClN2.2ClH/c1-9-3-2-6-15(8-9)12-5-4-10(14)7-11(12)13;;/h4-5,7,9H,2-3,6,8,14H2,1H3;2*1H
InChIKeyXABMTYXFECIVLE-UHFFFAOYSA-N
MW297.66 g/mol
LogP4.00
Rot. Bonds1

About 3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride

3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride (PubChem CID 90486232) has the molecular formula C12H19Cl3N2 and a molecular weight of 297.66 g/mol. Its IUPAC name is 3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride.

Molecular Properties

Compound Name3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride
PubChem CID90486232
Molecular FormulaC12H19Cl3N2
Molecular Weight297.66 g/mol
Exact Mass296.06
IUPAC Name3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride
SMILESCC1CCCN(c2ccc(N)cc2Cl)C1.Cl.Cl
InChIInChI=1S/C12H17ClN2.2ClH/c1-9-3-2-6-15(8-9)12-5-4-10(14)7-11(12)13;;/h4-5,7,9H,2-3,6,8,14H2,1H3;2*1H
InChIKeyXABMTYXFECIVLE-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylpiperidin-1-yl)aniline;dihydrochloride?
The IUPAC name of 3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride (CID 90486232) is 3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride.
What is the SMILES notation for 3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride?
The canonical SMILES for 3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride is CC1CCCN(c2ccc(N)cc2Cl)C1.Cl.Cl.
What is the InChIKey of 3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride?
The InChIKey is XABMTYXFECIVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2.2ClH/c1-9-3-2-6-15(8-9)12-5-4-10(14)7-11(12)13;;/h4-5,7,9H,2-3,6,8,14H2,1H3;2*1H.
What are the key properties of 3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride?
3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride has a molecular weight of 297.66 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylpiperidin-1-yl)aniline;dihydrochloride is sourced from PubChem (CID 90486232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).