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

C17H28N2O — CID 114961293

IUPAC[4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine
SMILESCc1cccc(OCCCN2CCC(C)C(CN)C2)c1
InChIInChI=1S/C17H28N2O/c1-14-5-3-6-17(11-14)20-10-4-8-19-9-7-15(2)16(12-18)13-19/h3,5-6,11,15-16H,4,7-10,12-13,18H2,1-2H3
InChIKeyMGMSXRDSBNSPGU-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.68
Rot. Bonds6

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

[4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine (PubChem CID 114961293) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is [4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine
PubChem CID114961293
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name[4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine
SMILESCc1cccc(OCCCN2CCC(C)C(CN)C2)c1
InChIInChI=1S/C17H28N2O/c1-14-5-3-6-17(11-14)20-10-4-8-19-9-7-15(2)16(12-18)13-19/h3,5-6,11,15-16H,4,7-10,12-13,18H2,1-2H3
InChIKeyMGMSXRDSBNSPGU-UHFFFAOYSA-N
XLogP2.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.68
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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Related Compounds

[4-methyl-1-(3-phenoxypropyl)piperidin-3-yl]methanamine
CID 114876398
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
1-[1-[3-(3-methylphenoxy)propyl]azetidin-3-yl]piperazine
CID 66195592
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
1-[3-(3,5-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681512
[1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine
CID 62063241
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
1-[2-(3-methylphenoxy)ethyl]pyrrolidine-3-sulfonamide
CID 154739482
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
(3S)-3-methyl-1-[2-(3-methylphenoxy)ethyl]piperazine
CID 51980514

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine?
The IUPAC name of [4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine (CID 114961293) is [4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine.
What is the SMILES notation for [4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine?
The canonical SMILES for [4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine is Cc1cccc(OCCCN2CCC(C)C(CN)C2)c1.
What is the InChIKey of [4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine?
The InChIKey is MGMSXRDSBNSPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14-5-3-6-17(11-14)20-10-4-8-19-9-7-15(2)16(12-18)13-19/h3,5-6,11,15-16H,4,7-10,12-13,18H2,1-2H3.
What are the key properties of [4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine?
[4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine has a molecular weight of 276.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 114961293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).