2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride

C15H26Cl2N2O — CID 46736515

IUPAC2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride
SMILESCc1ccc(OCCN2CCCCCC2)c(N)c1.Cl.Cl
InChIInChI=1S/C15H24N2O.2ClH/c1-13-6-7-15(14(16)12-13)18-11-10-17-8-4-2-3-5-9-17;;/h6-7,12H,2-5,8-11,16H2,1H3;2*1H
InChIKeyWAYLJJFTULIWCH-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.68
Rot. Bonds4

About 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride

2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride (PubChem CID 46736515) has the molecular formula C15H26Cl2N2O and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride
PubChem CID46736515
Molecular FormulaC15H26Cl2N2O
Molecular Weight321.29 g/mol
Exact Mass320.14
IUPAC Name2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride
SMILESCc1ccc(OCCN2CCCCCC2)c(N)c1.Cl.Cl
InChIInChI=1S/C15H24N2O.2ClH/c1-13-6-7-15(14(16)12-13)18-11-10-17-8-4-2-3-5-9-17;;/h6-7,12H,2-5,8-11,16H2,1H3;2*1H
InChIKeyWAYLJJFTULIWCH-UHFFFAOYSA-N
XLogP3.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 63325127
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
(1S)-1-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]ethanol
CID 55190771
1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
CID 16614087
3-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60800600
1-[2-[2-(2,4-dimethylphenoxy)ethoxy]ethyl]pyrrolidine
CID 3870944
5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline
CID 82256209
1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one
CID 82064319
3-amino-N-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070469
4-methyl-2-(2-piperidin-1-ylethoxy)benzenecarboximidamide
CID 62306797
2-(2-piperidin-1-ylethoxy)-5-(1,3-thiazol-2-yl)aniline
CID 82152217
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride?
The IUPAC name of 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride (CID 46736515) is 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride?
The canonical SMILES for 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride is Cc1ccc(OCCN2CCCCCC2)c(N)c1.Cl.Cl.
What is the InChIKey of 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride?
The InChIKey is WAYLJJFTULIWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O.2ClH/c1-13-6-7-15(14(16)12-13)18-11-10-17-8-4-2-3-5-9-17;;/h6-7,12H,2-5,8-11,16H2,1H3;2*1H.
What are the key properties of 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride?
2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride has a molecular weight of 321.29 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride is sourced from PubChem (CID 46736515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).