3-(azepan-1-ylmethyl)-1-methylindol-5-amine

C16H23N3 — CID 68608626

IUPAC3-(azepan-1-ylmethyl)-1-methylindol-5-amine
SMILESCn1cc(CN2CCCCCC2)c2cc(N)ccc21
InChIInChI=1S/C16H23N3/c1-18-11-13(12-19-8-4-2-3-5-9-19)15-10-14(17)6-7-16(15)18/h6-7,10-11H,2-5,8-9,12,17H2,1H3
InChIKeyBUGRYFYFYHLFTG-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.14
Rot. Bonds2

About 3-(azepan-1-ylmethyl)-1-methylindol-5-amine

3-(azepan-1-ylmethyl)-1-methylindol-5-amine (PubChem CID 68608626) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-1-methylindol-5-amine.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-1-methylindol-5-amine
PubChem CID68608626
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-(azepan-1-ylmethyl)-1-methylindol-5-amine
SMILESCn1cc(CN2CCCCCC2)c2cc(N)ccc21
InChIInChI=1S/C16H23N3/c1-18-11-13(12-19-8-4-2-3-5-9-19)15-10-14(17)6-7-16(15)18/h6-7,10-11H,2-5,8-9,12,17H2,1H3
InChIKeyBUGRYFYFYHLFTG-UHFFFAOYSA-N
XLogP3.14
TPSA34.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-1-methylindol-5-amine?
The IUPAC name of 3-(azepan-1-ylmethyl)-1-methylindol-5-amine (CID 68608626) is 3-(azepan-1-ylmethyl)-1-methylindol-5-amine.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-1-methylindol-5-amine?
The canonical SMILES for 3-(azepan-1-ylmethyl)-1-methylindol-5-amine is Cn1cc(CN2CCCCCC2)c2cc(N)ccc21.
What is the InChIKey of 3-(azepan-1-ylmethyl)-1-methylindol-5-amine?
The InChIKey is BUGRYFYFYHLFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-18-11-13(12-19-8-4-2-3-5-9-19)15-10-14(17)6-7-16(15)18/h6-7,10-11H,2-5,8-9,12,17H2,1H3.
What are the key properties of 3-(azepan-1-ylmethyl)-1-methylindol-5-amine?
3-(azepan-1-ylmethyl)-1-methylindol-5-amine has a molecular weight of 257.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-1-methylindol-5-amine is sourced from PubChem (CID 68608626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).