[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine

C17H28N2O — CID 69192601

IUPAC[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine
SMILESCOc1ccc(C(C)N2CCCC(CN)C2)c(C)c1C
InChIInChI=1S/C17H28N2O/c1-12-13(2)17(20-4)8-7-16(12)14(3)19-9-5-6-15(10-18)11-19/h7-8,14-15H,5-6,9-11,18H2,1-4H3
InChIKeyMQYRRVXKKYAGFR-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.04
Rot. Bonds4

About [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine

[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine (PubChem CID 69192601) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine
PubChem CID69192601
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine
SMILESCOc1ccc(C(C)N2CCCC(CN)C2)c(C)c1C
InChIInChI=1S/C17H28N2O/c1-12-13(2)17(20-4)8-7-16(12)14(3)19-9-5-6-15(10-18)11-19/h7-8,14-15H,5-6,9-11,18H2,1-4H3
InChIKeyMQYRRVXKKYAGFR-UHFFFAOYSA-N
XLogP3.04
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine (CID 69192601) is [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine is COc1ccc(C(C)N2CCCC(CN)C2)c(C)c1C.
What is the InChIKey of [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine?
The InChIKey is MQYRRVXKKYAGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-12-13(2)17(20-4)8-7-16(12)14(3)19-9-5-6-15(10-18)11-19/h7-8,14-15H,5-6,9-11,18H2,1-4H3.
What are the key properties of [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine?
[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine has a molecular weight of 276.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 69192601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).