ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine

C25H38N2O2 — CID 144853250

IUPACethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine
SMILESCC.CNCc1cccc(C2CCN(C)CC2)c1.O=CCCc1ccc(O)cc1
InChIInChI=1S/C14H22N2.C9H10O2.C2H6/c1-15-11-12-4-3-5-14(10-12)13-6-8-16(2)9-7-13;10-7-1-2-8-3-5-9(11)6-4-8;1-2/h3-5,10,13,15H,6-9,11H2,1-2H3;3-7,11H,1-2H2;1-2H3
InChIKeyPFLVLWXOWSYIPF-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.77
Rot. Bonds6

About ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine

ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine (PubChem CID 144853250) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine.

Molecular Properties

Compound Nameethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine
PubChem CID144853250
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Nameethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine
SMILESCC.CNCc1cccc(C2CCN(C)CC2)c1.O=CCCc1ccc(O)cc1
InChIInChI=1S/C14H22N2.C9H10O2.C2H6/c1-15-11-12-4-3-5-14(10-12)13-6-8-16(2)9-7-13;10-7-1-2-8-3-5-9(11)6-4-8;1-2/h3-5,10,13,15H,6-9,11H2,1-2H3;3-7,11H,1-2H2;1-2H3
InChIKeyPFLVLWXOWSYIPF-UHFFFAOYSA-N
XLogP4.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine?
The IUPAC name of ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine (CID 144853250) is ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine.
What is the SMILES notation for ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine?
The canonical SMILES for ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine is CC.CNCc1cccc(C2CCN(C)CC2)c1.O=CCCc1ccc(O)cc1.
What is the InChIKey of ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine?
The InChIKey is PFLVLWXOWSYIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C9H10O2.C2H6/c1-15-11-12-4-3-5-14(10-12)13-6-8-16(2)9-7-13;10-7-1-2-8-3-5-9(11)6-4-8;1-2/h3-5,10,13,15H,6-9,11H2,1-2H3;3-7,11H,1-2H2;1-2H3.
What are the key properties of ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine?
ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine has a molecular weight of 398.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine is sourced from PubChem (CID 144853250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).