1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine

C15H23ClN2 — CID 55039069

IUPAC1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine
SMILESCc1cc(N2CCC(N(C)C)CC2)ccc1CCl
InChIInChI=1S/C15H23ClN2/c1-12-10-15(5-4-13(12)11-16)18-8-6-14(7-9-18)17(2)3/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyROKDMIGCYMKFDF-UHFFFAOYSA-N
MW266.82 g/mol
LogP3.26
Rot. Bonds3

About 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine

1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 55039069) has the molecular formula C15H23ClN2 and a molecular weight of 266.82 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine
PubChem CID55039069
Molecular FormulaC15H23ClN2
Molecular Weight266.82 g/mol
Exact Mass266.15
IUPAC Name1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine
SMILESCc1cc(N2CCC(N(C)C)CC2)ccc1CCl
InChIInChI=1S/C15H23ClN2/c1-12-10-15(5-4-13(12)11-16)18-8-6-14(7-9-18)17(2)3/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyROKDMIGCYMKFDF-UHFFFAOYSA-N
XLogP3.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.82
LogP ≤ 53.26
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'}

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Related Compounds

1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine
CID 103498686
1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 43586241
1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine
CID 62131581
1-(3-amino-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 55130361
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzaldehyde
CID 62134906
N,N-dimethyl-1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-amine
CID 63165115
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414
[4-(4-tert-butylpiperidin-1-yl)-2-methylphenyl]methanol
CID 62135741
1-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)phenyl]propan-2-amine
CID 103503923
1-(3-amino-4-methylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164363
1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080833

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine (CID 55039069) is 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine is Cc1cc(N2CCC(N(C)C)CC2)ccc1CCl.
What is the InChIKey of 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is ROKDMIGCYMKFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2/c1-12-10-15(5-4-13(12)11-16)18-8-6-14(7-9-18)17(2)3/h4-5,10,14H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine?
1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 266.82 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 55039069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).