methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride

C14H22Cl2N2O2 — CID 122163873

IUPACmethyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride
SMILESCOC(=O)C1(N)CCCN(Cc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-18-13(17)14(15)8-5-9-16(11-14)10-12-6-3-2-4-7-12;;/h2-4,6-7H,5,8-11,15H2,1H3;2*1H
InChIKeyMQINTCTTZNOOKJ-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.00
Rot. Bonds3

About methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride

methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride (PubChem CID 122163873) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride
PubChem CID122163873
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Namemethyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride
SMILESCOC(=O)C1(N)CCCN(Cc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-18-13(17)14(15)8-5-9-16(11-14)10-12-6-3-2-4-7-12;;/h2-4,6-7H,5,8-11,15H2,1H3;2*1H
InChIKeyMQINTCTTZNOOKJ-UHFFFAOYSA-N
XLogP2.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride (CID 122163873) is methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride is COC(=O)C1(N)CCCN(Cc2ccccc2)C1.Cl.Cl.
What is the InChIKey of methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride?
The InChIKey is MQINTCTTZNOOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.2ClH/c1-18-13(17)14(15)8-5-9-16(11-14)10-12-6-3-2-4-7-12;;/h2-4,6-7H,5,8-11,15H2,1H3;2*1H.
What are the key properties of methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride?
methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride has a molecular weight of 321.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-benzylpiperidine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 122163873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).