[4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine

C18H30N2O — CID 103352976

IUPAC[4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine
SMILESCCC1CCN(CCCOc2cccc(C)c2)C(CN)C1
InChIInChI=1S/C18H30N2O/c1-3-16-8-10-20(17(13-16)14-19)9-5-11-21-18-7-4-6-15(2)12-18/h4,6-7,12,16-17H,3,5,8-11,13-14,19H2,1-2H3
InChIKeyYJUNTTVUNYFUBK-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.21
Rot. Bonds7

About [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine

[4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine (PubChem CID 103352976) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine
PubChem CID103352976
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name[4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine
SMILESCCC1CCN(CCCOc2cccc(C)c2)C(CN)C1
InChIInChI=1S/C18H30N2O/c1-3-16-8-10-20(17(13-16)14-19)9-5-11-21-18-7-4-6-15(2)12-18/h4,6-7,12,16-17H,3,5,8-11,13-14,19H2,1-2H3
InChIKeyYJUNTTVUNYFUBK-UHFFFAOYSA-N
XLogP3.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.21
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 [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine?
The IUPAC name of [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine (CID 103352976) is [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine.
What is the SMILES notation for [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine?
The canonical SMILES for [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine is CCC1CCN(CCCOc2cccc(C)c2)C(CN)C1.
What is the InChIKey of [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine?
The InChIKey is YJUNTTVUNYFUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-3-16-8-10-20(17(13-16)14-19)9-5-11-21-18-7-4-6-15(2)12-18/h4,6-7,12,16-17H,3,5,8-11,13-14,19H2,1-2H3.
What are the key properties of [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine?
[4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine has a molecular weight of 290.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine is sourced from PubChem (CID 103352976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).