4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline

C21H25N3 — CID 155519134

IUPAC4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline
SMILESCc1ccc(NCCCn2c3c(c4ccccc42)CCNC3)cc1
InChIInChI=1S/C21H25N3/c1-16-7-9-17(10-8-16)23-12-4-14-24-20-6-3-2-5-18(20)19-11-13-22-15-21(19)24/h2-3,5-10,22-23H,4,11-15H2,1H3
InChIKeyXKEDITXHBGFVKC-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.10
Rot. Bonds5

About 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline

4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline (PubChem CID 155519134) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline
PubChem CID155519134
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline
SMILESCc1ccc(NCCCn2c3c(c4ccccc42)CCNC3)cc1
InChIInChI=1S/C21H25N3/c1-16-7-9-17(10-8-16)23-12-4-14-24-20-6-3-2-5-18(20)19-11-13-22-15-21(19)24/h2-3,5-10,22-23H,4,11-15H2,1H3
InChIKeyXKEDITXHBGFVKC-UHFFFAOYSA-N
XLogP4.10
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline?
The IUPAC name of 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline (CID 155519134) is 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline.
What is the SMILES notation for 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline?
The canonical SMILES for 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline is Cc1ccc(NCCCn2c3c(c4ccccc42)CCNC3)cc1.
What is the InChIKey of 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline?
The InChIKey is XKEDITXHBGFVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-16-7-9-17(10-8-16)23-12-4-14-24-20-6-3-2-5-18(20)19-11-13-22-15-21(19)24/h2-3,5-10,22-23H,4,11-15H2,1H3.
What are the key properties of 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline?
4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline has a molecular weight of 319.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline is sourced from PubChem (CID 155519134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).