3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride

C16H21ClN2O — CID 6602533

IUPAC3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride
SMILESCOCCCNC(c1ccccc1)c1ccncc1.Cl
InChIInChI=1S/C16H20N2O.ClH/c1-19-13-5-10-18-16(14-6-3-2-4-7-14)15-8-11-17-12-9-15;/h2-4,6-9,11-12,16,18H,5,10,13H2,1H3;1H
InChIKeyXDNQQBGLHJPGCX-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.22
Rot. Bonds7

About 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride

3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride (PubChem CID 6602533) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride
PubChem CID6602533
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride
SMILESCOCCCNC(c1ccccc1)c1ccncc1.Cl
InChIInChI=1S/C16H20N2O.ClH/c1-19-13-5-10-18-16(14-6-3-2-4-7-14)15-8-11-17-12-9-15;/h2-4,6-9,11-12,16,18H,5,10,13H2,1H3;1H
InChIKeyXDNQQBGLHJPGCX-UHFFFAOYSA-N
XLogP3.22
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride (CID 6602533) is 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride is COCCCNC(c1ccccc1)c1ccncc1.Cl.
What is the InChIKey of 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride?
The InChIKey is XDNQQBGLHJPGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O.ClH/c1-19-13-5-10-18-16(14-6-3-2-4-7-14)15-8-11-17-12-9-15;/h2-4,6-9,11-12,16,18H,5,10,13H2,1H3;1H.
What are the key properties of 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride?
3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride has a molecular weight of 292.81 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 6602533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).