2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine

C19H25ClN2O — CID 39733153

IUPAC2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine
SMILESCc1cccc(Cl)c1OCCNCc1cccc(CN(C)C)c1
InChIInChI=1S/C19H25ClN2O/c1-15-6-4-9-18(20)19(15)23-11-10-21-13-16-7-5-8-17(12-16)14-22(2)3/h4-9,12,21H,10-11,13-14H2,1-3H3
InChIKeyWSRQICXKYNYYJS-UHFFFAOYSA-N
MW332.88 g/mol
LogP3.88
Rot. Bonds8

About 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine

2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine (PubChem CID 39733153) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine
PubChem CID39733153
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine
SMILESCc1cccc(Cl)c1OCCNCc1cccc(CN(C)C)c1
InChIInChI=1S/C19H25ClN2O/c1-15-6-4-9-18(20)19(15)23-11-10-21-13-16-7-5-8-17(12-16)14-22(2)3/h4-9,12,21H,10-11,13-14H2,1-3H3
InChIKeyWSRQICXKYNYYJS-UHFFFAOYSA-N
XLogP3.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 53.88
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 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine (CID 39733153) is 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine is Cc1cccc(Cl)c1OCCNCc1cccc(CN(C)C)c1.
What is the InChIKey of 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine?
The InChIKey is WSRQICXKYNYYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-15-6-4-9-18(20)19(15)23-11-10-21-13-16-7-5-8-17(12-16)14-22(2)3/h4-9,12,21H,10-11,13-14H2,1-3H3.
What are the key properties of 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine?
2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine has a molecular weight of 332.88 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 39733153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).