N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine

C17H23Cl2NS — CID 114377940

IUPACN-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1sc2c(Cl)ccc(Cl)c2c1CC(C)C
InChIInChI=1S/C17H23Cl2NS/c1-10(2)7-12-15(9-20-8-11(3)4)21-17-14(19)6-5-13(18)16(12)17/h5-6,10-11,20H,7-9H2,1-4H3
InChIKeyCTDGQIPXHVBCQW-UHFFFAOYSA-N
MW344.35 g/mol
LogP6.15
Rot. Bonds6

About N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine

N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114377940) has the molecular formula C17H23Cl2NS and a molecular weight of 344.35 g/mol. Its IUPAC name is N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID114377940
Molecular FormulaC17H23Cl2NS
Molecular Weight344.35 g/mol
Exact Mass343.09
IUPAC NameN-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1sc2c(Cl)ccc(Cl)c2c1CC(C)C
InChIInChI=1S/C17H23Cl2NS/c1-10(2)7-12-15(9-20-8-11(3)4)21-17-14(19)6-5-13(18)16(12)17/h5-6,10-11,20H,7-9H2,1-4H3
InChIKeyCTDGQIPXHVBCQW-UHFFFAOYSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.35
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049478
N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114377810
N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842966
N-[[6,7-dichloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114375472
N-[(5-chloro-3-ethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 113459877
N-[[2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 115568392
N-[(5-fluoro-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114378033
N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114378165
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378235
N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 62455770
N-[[4,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377381

Frequently Asked Questions

What is the IUPAC name of N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine (CID 114377940) is N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1sc2c(Cl)ccc(Cl)c2c1CC(C)C.
What is the InChIKey of N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is CTDGQIPXHVBCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NS/c1-10(2)7-12-15(9-20-8-11(3)4)21-17-14(19)6-5-13(18)16(12)17/h5-6,10-11,20H,7-9H2,1-4H3.
What are the key properties of N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine?
N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 344.35 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114377940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).