N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine

C21H25N3O — CID 3087496

IUPACN,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine
SMILESCN(C)CCOc1ccccc1C1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C21H25N3O/c1-24(2)13-14-25-19-10-6-4-8-17(19)20-21-16(11-12-22-20)15-7-3-5-9-18(15)23-21/h3-10,20,22-23H,11-14H2,1-2H3
InChIKeyIJPBDQKLNMYKGB-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.34
Rot. Bonds5

About N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine

N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine (PubChem CID 3087496) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine
PubChem CID3087496
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine
SMILESCN(C)CCOc1ccccc1C1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C21H25N3O/c1-24(2)13-14-25-19-10-6-4-8-17(19)20-21-16(11-12-22-20)15-7-3-5-9-18(15)23-21/h3-10,20,22-23H,11-14H2,1-2H3
InChIKeyIJPBDQKLNMYKGB-UHFFFAOYSA-N
XLogP3.34
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine (CID 3087496) is N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine is CN(C)CCOc1ccccc1C1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine?
The InChIKey is IJPBDQKLNMYKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-24(2)13-14-25-19-10-6-4-8-17(19)20-21-16(11-12-22-20)15-7-3-5-9-18(15)23-21/h3-10,20,22-23H,11-14H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine?
N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine has a molecular weight of 335.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]ethanamine is sourced from PubChem (CID 3087496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).