3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride

C21H26Cl2N2O2 — CID 157440042

IUPAC3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.NCc1ccc(CCC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H25ClN2O2.ClH/c22-18-2-1-3-20(14-18)26-19-10-12-24(13-11-19)21(25)9-8-16-4-6-17(15-23)7-5-16;/h1-7,14,19H,8-13,15,23H2;1H
InChIKeyLMBSRCJVZSMXFS-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.22
Rot. Bonds6

About 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride

3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 157440042) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID157440042
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.NCc1ccc(CCC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H25ClN2O2.ClH/c22-18-2-1-3-20(14-18)26-19-10-12-24(13-11-19)21(25)9-8-16-4-6-17(15-23)7-5-16;/h1-7,14,19H,8-13,15,23H2;1H
InChIKeyLMBSRCJVZSMXFS-UHFFFAOYSA-N
XLogP4.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride (CID 157440042) is 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride is Cl.NCc1ccc(CCC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is LMBSRCJVZSMXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2.ClH/c22-18-2-1-3-20(14-18)26-19-10-12-24(13-11-19)21(25)9-8-16-4-6-17(15-23)7-5-16;/h1-7,14,19H,8-13,15,23H2;1H.
What are the key properties of 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride?
3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 409.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 157440042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).