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

C12H17ClN2 — CID 937604

IUPAC3-chloro-4-(4-methylpiperidin-1-yl)aniline
SMILESCC1CCN(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H17ClN2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13/h2-3,8-9H,4-7,14H2,1H3
InChIKeyKDGRQSQBUKTTMH-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.16
Rot. Bonds1

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

3-chloro-4-(4-methylpiperidin-1-yl)aniline (PubChem CID 937604) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-chloro-4-(4-methylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(4-methylpiperidin-1-yl)aniline
PubChem CID937604
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name3-chloro-4-(4-methylpiperidin-1-yl)aniline
SMILESCC1CCN(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H17ClN2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13/h2-3,8-9H,4-7,14H2,1H3
InChIKeyKDGRQSQBUKTTMH-UHFFFAOYSA-N
XLogP3.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.16
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-(4-methylpiperidin-1-yl)aniline?
The IUPAC name of 3-chloro-4-(4-methylpiperidin-1-yl)aniline (CID 937604) is 3-chloro-4-(4-methylpiperidin-1-yl)aniline.
What is the SMILES notation for 3-chloro-4-(4-methylpiperidin-1-yl)aniline?
The canonical SMILES for 3-chloro-4-(4-methylpiperidin-1-yl)aniline is CC1CCN(c2ccc(N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4-methylpiperidin-1-yl)aniline?
The InChIKey is KDGRQSQBUKTTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of 3-chloro-4-(4-methylpiperidin-1-yl)aniline?
3-chloro-4-(4-methylpiperidin-1-yl)aniline has a molecular weight of 224.73 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylpiperidin-1-yl)aniline is sourced from PubChem (CID 937604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).