3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine

C14H20N2S — CID 115134773

IUPAC3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCc1csc2ccccc12
InChIInChI=1S/C14H20N2S/c1-14(2,7-8-15)16-9-11-10-17-13-6-4-3-5-12(11)13/h3-6,10,16H,7-9,15H2,1-2H3
InChIKeyGFKRCIMIINCHAX-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.12
Rot. Bonds5

About 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine

3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine (PubChem CID 115134773) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine
PubChem CID115134773
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCc1csc2ccccc12
InChIInChI=1S/C14H20N2S/c1-14(2,7-8-15)16-9-11-10-17-13-6-4-3-5-12(11)13/h3-6,10,16H,7-9,15H2,1-2H3
InChIKeyGFKRCIMIINCHAX-UHFFFAOYSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine
CID 63445924
3-[2-(1-benzothiophen-3-yl)ethylamino]-3-methylbutan-1-ol
CID 115134284
1-(1-benzothiophen-3-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719584
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
5-(1-benzothiophen-3-yl)-3-methylpentan-1-amine
CID 65300535
2-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 63738676
N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine
CID 114148978
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
2-(aminomethyl)-3-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 106506221

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine (CID 115134773) is 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine is CC(C)(CCN)NCc1csc2ccccc12.
What is the InChIKey of 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine?
The InChIKey is GFKRCIMIINCHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-14(2,7-8-15)16-9-11-10-17-13-6-4-3-5-12(11)13/h3-6,10,16H,7-9,15H2,1-2H3.
What are the key properties of 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine?
3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine has a molecular weight of 248.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).