2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine

C13H23NO2S2 — CID 107757818

IUPAC2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCC(C)CCS(=O)(=O)C(C)CNCc1cccs1
InChIInChI=1S/C13H23NO2S2/c1-11(2)6-8-18(15,16)12(3)9-14-10-13-5-4-7-17-13/h4-5,7,11-12,14H,6,8-10H2,1-3H3
InChIKeyGLAWSGUFQUBMSB-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.69
Rot. Bonds8

About 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine

2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine (PubChem CID 107757818) has the molecular formula C13H23NO2S2 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine
PubChem CID107757818
Molecular FormulaC13H23NO2S2
Molecular Weight289.47 g/mol
Exact Mass289.12
IUPAC Name2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCC(C)CCS(=O)(=O)C(C)CNCc1cccs1
InChIInChI=1S/C13H23NO2S2/c1-11(2)6-8-18(15,16)12(3)9-14-10-13-5-4-7-17-13/h4-5,7,11-12,14H,6,8-10H2,1-3H3
InChIKeyGLAWSGUFQUBMSB-UHFFFAOYSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-ylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 106513122
2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 107757782
2-(benzenesulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 106512291
1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 61150337
2-(oxolan-2-ylmethylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 106513593
3-methyl-1-N-(thiophen-2-ylmethyl)pentane-1,2-diamine
CID 61150339
2-N-methyl-2-N-propan-2-yl-1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62558151
5-methyl-3-[(thiophen-2-ylmethylamino)methyl]hexan-1-ol
CID 111498599
2-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62567464
2-methyl-3-(thiophen-2-ylmethylamino)propanamide
CID 43312177
3-ethylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 65092881
3-methyl-2-[(thiophen-2-ylmethylamino)methyl]butan-1-ol
CID 115252017

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The IUPAC name of 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine (CID 107757818) is 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The canonical SMILES for 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine is CC(C)CCS(=O)(=O)C(C)CNCc1cccs1.
What is the InChIKey of 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The InChIKey is GLAWSGUFQUBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S2/c1-11(2)6-8-18(15,16)12(3)9-14-10-13-5-4-7-17-13/h4-5,7,11-12,14H,6,8-10H2,1-3H3.
What are the key properties of 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine?
2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 107757818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).