N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine

C17H27NS — CID 79220614

IUPACN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine
SMILESCC(C)CCCC(C)NCC1CSc2ccccc21
InChIInChI=1S/C17H27NS/c1-13(2)7-6-8-14(3)18-11-15-12-19-17-10-5-4-9-16(15)17/h4-5,9-10,13-15,18H,6-8,11-12H2,1-3H3
InChIKeyWWOGJWVVJRSCPT-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.68
Rot. Bonds7

About N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine (PubChem CID 79220614) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine
PubChem CID79220614
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine
SMILESCC(C)CCCC(C)NCC1CSc2ccccc21
InChIInChI=1S/C17H27NS/c1-13(2)7-6-8-14(3)18-11-15-12-19-17-10-5-4-9-16(15)17/h4-5,9-10,13-15,18H,6-8,11-12H2,1-3H3
InChIKeyWWOGJWVVJRSCPT-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine (CID 79220614) is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine is CC(C)CCCC(C)NCC1CSc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine?
The InChIKey is WWOGJWVVJRSCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-13(2)7-6-8-14(3)18-11-15-12-19-17-10-5-4-9-16(15)17/h4-5,9-10,13-15,18H,6-8,11-12H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine?
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine has a molecular weight of 277.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methylheptan-2-amine is sourced from PubChem (CID 79220614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).