1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride

C16H20Cl2N2O2 — CID 13222017

IUPAC1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride
SMILESCC(CNCc1ccccc1)OC(=O)c1cccnc1.Cl.Cl
InChIInChI=1S/C16H18N2O2.2ClH/c1-13(10-18-11-14-6-3-2-4-7-14)20-16(19)15-8-5-9-17-12-15;;/h2-9,12-13,18H,10-11H2,1H3;2*1H
InChIKeyTWYLDNMOPZUPOE-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.26
Rot. Bonds6

About 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride

1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride (PubChem CID 13222017) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Name1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride
PubChem CID13222017
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC Name1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride
SMILESCC(CNCc1ccccc1)OC(=O)c1cccnc1.Cl.Cl
InChIInChI=1S/C16H18N2O2.2ClH/c1-13(10-18-11-14-6-3-2-4-7-14)20-16(19)15-8-5-9-17-12-15;;/h2-9,12-13,18H,10-11H2,1H3;2*1H
InChIKeyTWYLDNMOPZUPOE-UHFFFAOYSA-N
XLogP3.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride?
The IUPAC name of 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride (CID 13222017) is 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride.
What is the SMILES notation for 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride?
The canonical SMILES for 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride is CC(CNCc1ccccc1)OC(=O)c1cccnc1.Cl.Cl.
What is the InChIKey of 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride?
The InChIKey is TWYLDNMOPZUPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.2ClH/c1-13(10-18-11-14-6-3-2-4-7-14)20-16(19)15-8-5-9-17-12-15;;/h2-9,12-13,18H,10-11H2,1H3;2*1H.
What are the key properties of 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride?
1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride has a molecular weight of 343.25 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)propan-2-yl pyridine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 13222017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).