2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine

C17H30N2S — CID 102833059

IUPAC2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine
SMILESCCNC(c1ccsc1C)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H30N2S/c1-5-18-16(15-10-13-20-14(15)2)17(3,4)19-11-8-6-7-9-12-19/h10,13,16,18H,5-9,11-12H2,1-4H3
InChIKeyKFPMKNAJZPFBGJ-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.36
Rot. Bonds5

About 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine

2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine (PubChem CID 102833059) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine
PubChem CID102833059
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine
SMILESCCNC(c1ccsc1C)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H30N2S/c1-5-18-16(15-10-13-20-14(15)2)17(3,4)19-11-8-6-7-9-12-19/h10,13,16,18H,5-9,11-12H2,1-4H3
InChIKeyKFPMKNAJZPFBGJ-UHFFFAOYSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine?
The IUPAC name of 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine (CID 102833059) is 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine is CCNC(c1ccsc1C)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine?
The InChIKey is KFPMKNAJZPFBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-5-18-16(15-10-13-20-14(15)2)17(3,4)19-11-8-6-7-9-12-19/h10,13,16,18H,5-9,11-12H2,1-4H3.
What are the key properties of 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine?
2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine has a molecular weight of 294.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine is sourced from PubChem (CID 102833059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).