N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine

C18H27NS — CID 114378165

IUPACN-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
SMILESCc1cc2sc(CNCC(C)C)c(C(C)C)c2cc1C
InChIInChI=1S/C18H27NS/c1-11(2)9-19-10-17-18(12(3)4)15-7-13(5)14(6)8-16(15)20-17/h7-8,11-12,19H,9-10H2,1-6H3
InChIKeyAXJMCTUUFBSXDA-UHFFFAOYSA-N
MW289.49 g/mol
LogP5.39
Rot. Bonds5

About N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine

N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 114378165) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID114378165
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC NameN-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
SMILESCc1cc2sc(CNCC(C)C)c(C(C)C)c2cc1C
InChIInChI=1S/C18H27NS/c1-11(2)9-19-10-17-18(12(3)4)15-7-13(5)14(6)8-16(15)20-17/h7-8,11-12,19H,9-10H2,1-6H3
InChIKeyAXJMCTUUFBSXDA-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-fluoro-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114378033
N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049637
N-[(5-chloro-3-ethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 113459877
N-[(5,6-dimethyl-3-propyl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 114378175
N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine
CID 114377929
N-[(3-cyclopropyl-6-fluoro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 102972365
N-methyl-1-(3,5,6-trimethyl-1-benzothiophen-2-yl)methanamine
CID 81047775
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 65238696
1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine
CID 114377850
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499791
N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 62455770
N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 114377940

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine (CID 114378165) is N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine is Cc1cc2sc(CNCC(C)C)c(C(C)C)c2cc1C.
What is the InChIKey of N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is AXJMCTUUFBSXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-11(2)9-19-10-17-18(12(3)4)15-7-13(5)14(6)8-16(15)20-17/h7-8,11-12,19H,9-10H2,1-6H3.
What are the key properties of N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 289.49 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114378165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).