N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine

C17H25NS — CID 63445924

IUPACN-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCc1csc2ccccc12
InChIInChI=1S/C17H25NS/c1-16(2,3)12-17(4,5)18-10-13-11-19-15-9-7-6-8-14(13)15/h6-9,11,18H,10,12H2,1-5H3
InChIKeyORWYJQCYOPBOSC-UHFFFAOYSA-N
MW275.46 g/mol
LogP5.21
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine

N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine (PubChem CID 63445924) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine
PubChem CID63445924
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCc1csc2ccccc12
InChIInChI=1S/C17H25NS/c1-16(2,3)12-17(4,5)18-10-13-11-19-15-9-7-6-8-14(13)15/h6-9,11,18H,10,12H2,1-5H3
InChIKeyORWYJQCYOPBOSC-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine
CID 115134773
1-(1-benzothiophen-3-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719584
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
3-[2-(1-benzothiophen-3-yl)ethylamino]-3-methylbutan-1-ol
CID 115134284
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
N-(1-benzothiophen-3-ylmethyl)-2,6-dichloroaniline
CID 65468569
1-(1-benzothiophen-3-yl)-N,4,4-trimethylpentan-2-amine
CID 63889811
N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine
CID 114148978

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine (CID 63445924) is N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine is CC(C)(C)CC(C)(C)NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine?
The InChIKey is ORWYJQCYOPBOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-16(2,3)12-17(4,5)18-10-13-11-19-15-9-7-6-8-14(13)15/h6-9,11,18H,10,12H2,1-5H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine?
N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine has a molecular weight of 275.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 63445924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).