1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine

C14H21ClN2 — CID 43586241

IUPAC1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(CCl)cc2)CC1
InChIInChI=1S/C14H21ClN2/c1-16(2)13-7-9-17(10-8-13)14-5-3-12(11-15)4-6-14/h3-6,13H,7-11H2,1-2H3
InChIKeyQLLPHTNHTWROOQ-UHFFFAOYSA-N
MW252.79 g/mol
LogP2.96
Rot. Bonds3

About 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine

1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 43586241) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
PubChem CID43586241
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(CCl)cc2)CC1
InChIInChI=1S/C14H21ClN2/c1-16(2)13-7-9-17(10-8-13)14-5-3-12(11-15)4-6-14/h3-6,13H,7-11H2,1-2H3
InChIKeyQLLPHTNHTWROOQ-UHFFFAOYSA-N
XLogP2.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine 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 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine (CID 43586241) is 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(c2ccc(CCl)cc2)CC1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is QLLPHTNHTWROOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-16(2)13-7-9-17(10-8-13)14-5-3-12(11-15)4-6-14/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine?
1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 252.79 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 43586241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).