N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine

C17H24ClNS — CID 114377810

IUPACN-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1sc2c(Cl)cccc2c1C(C)(C)C
InChIInChI=1S/C17H24ClNS/c1-11(2)9-19-10-14-15(17(3,4)5)12-7-6-8-13(18)16(12)20-14/h6-8,11,19H,9-10H2,1-5H3
InChIKeyLTGGGFFHPSXDAM-UHFFFAOYSA-N
MW309.91 g/mol
LogP5.60
Rot. Bonds4

About N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine

N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 114377810) has the molecular formula C17H24ClNS and a molecular weight of 309.91 g/mol. Its IUPAC name is N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID114377810
Molecular FormulaC17H24ClNS
Molecular Weight309.91 g/mol
Exact Mass309.13
IUPAC NameN-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1sc2c(Cl)cccc2c1C(C)(C)C
InChIInChI=1S/C17H24ClNS/c1-11(2)9-19-10-14-15(17(3,4)5)12-7-6-8-13(18)16(12)20-14/h6-8,11,19H,9-10H2,1-5H3
InChIKeyLTGGGFFHPSXDAM-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.91
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 114377940
N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049478
N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114070241
N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049637
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine
CID 114378236
2-(bromomethyl)-3,7-dichloro-1-benzothiophene
CID 131169650
7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene
CID 117181603
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 112610532
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954849
N-[(4-tert-butyl-1,3-thiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 82438190
N-[(4-tert-butyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 82439255

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine (CID 114377810) is N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1sc2c(Cl)cccc2c1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is LTGGGFFHPSXDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNS/c1-11(2)9-19-10-14-15(17(3,4)5)12-7-6-8-13(18)16(12)20-14/h6-8,11,19H,9-10H2,1-5H3.
What are the key properties of N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 309.91 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114377810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).