2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline

C21H26N2 — CID 166823066

IUPAC2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline
SMILESCCCc1c(C)n(Cc2ccc(C)c(N)c2C)c2ccccc12
InChIInChI=1S/C21H26N2/c1-5-8-18-16(4)23(20-10-7-6-9-19(18)20)13-17-12-11-14(2)21(22)15(17)3/h6-7,9-12H,5,8,13,22H2,1-4H3
InChIKeyVPCYKLURXMIGIJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.15
Rot. Bonds4

About 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline

2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline (PubChem CID 166823066) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline.

Molecular Properties

Compound Name2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline
PubChem CID166823066
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline
SMILESCCCc1c(C)n(Cc2ccc(C)c(N)c2C)c2ccccc12
InChIInChI=1S/C21H26N2/c1-5-8-18-16(4)23(20-10-7-6-9-19(18)20)13-17-12-11-14(2)21(22)15(17)3/h6-7,9-12H,5,8,13,22H2,1-4H3
InChIKeyVPCYKLURXMIGIJ-UHFFFAOYSA-N
XLogP5.15
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline?
The IUPAC name of 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline (CID 166823066) is 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline.
What is the SMILES notation for 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline?
The canonical SMILES for 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline is CCCc1c(C)n(Cc2ccc(C)c(N)c2C)c2ccccc12.
What is the InChIKey of 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline?
The InChIKey is VPCYKLURXMIGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-5-8-18-16(4)23(20-10-7-6-9-19(18)20)13-17-12-11-14(2)21(22)15(17)3/h6-7,9-12H,5,8,13,22H2,1-4H3.
What are the key properties of 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline?
2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline has a molecular weight of 306.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[(2-methyl-3-propylindol-1-yl)methyl]aniline is sourced from PubChem (CID 166823066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).