N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine

C18H27NS — CID 81049637

IUPACN-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
SMILESCc1c(CNCC(C)C)sc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C18H27NS/c1-12(2)10-19-11-17-13(3)15-9-14(18(4,5)6)7-8-16(15)20-17/h7-9,12,19H,10-11H2,1-6H3
InChIKeyPMOSSBZBGNAJCW-UHFFFAOYSA-N
MW289.49 g/mol
LogP5.25
Rot. Bonds4

About N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine

N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 81049637) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID81049637
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC NameN-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
SMILESCc1c(CNCC(C)C)sc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C18H27NS/c1-12(2)10-19-11-17-13(3)15-9-14(18(4,5)6)7-8-16(15)20-17/h7-9,12,19H,10-11H2,1-6H3
InChIKeyPMOSSBZBGNAJCW-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid
CID 84742718
1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine
CID 114377850
N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 114377863
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-[(5-chloro-3-ethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 113459877
(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methanamine
CID 114377858
N-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 81049832
N-[(5-methoxy-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 81049277
N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049478
1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
CID 43155242
N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114377810

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine (CID 81049637) is N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine is Cc1c(CNCC(C)C)sc2ccc(C(C)(C)C)cc12.
What is the InChIKey of N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is PMOSSBZBGNAJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-12(2)10-19-11-17-13(3)15-9-14(18(4,5)6)7-8-16(15)20-17/h7-9,12,19H,10-11H2,1-6H3.
What are the key properties of N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 289.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81049637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).