N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine

C17H23NOS — CID 68816836

IUPACN-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
SMILESCC(NCCCC1CCCO1)c1csc2ccccc12
InChIInChI=1S/C17H23NOS/c1-13(18-10-4-6-14-7-5-11-19-14)16-12-20-17-9-3-2-8-15(16)17/h2-3,8-9,12-14,18H,4-7,10-11H2,1H3
InChIKeyDBJFJSDMTWNMTC-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.51
Rot. Bonds6

About N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine

N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine (PubChem CID 68816836) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
PubChem CID68816836
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC NameN-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
SMILESCC(NCCCC1CCCO1)c1csc2ccccc12
InChIInChI=1S/C17H23NOS/c1-13(18-10-4-6-14-7-5-11-19-14)16-12-20-17-9-3-2-8-15(16)17/h2-3,8-9,12-14,18H,4-7,10-11H2,1H3
InChIKeyDBJFJSDMTWNMTC-UHFFFAOYSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 81374337
N-[1-(1-benzothiophen-3-yl)ethyl]-2-(oxolan-2-ylmethoxy)acetamide
CID 56781571
3-(oxolan-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 65161041
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 81347586
(1S)-N-[2-(oxolan-2-yl)ethyl]-1-phenylethanamine
CID 65163698
(1S)-N-[2-(oxolan-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 81409134
N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine
CID 68818161
(2R)-2-N-[3-(oxolan-2-yl)propyl]propane-1,2-diamine
CID 104868334
1-(2-bromophenyl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 103983659
1-(1-benzothiophen-3-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 62698125
1-(1-benzothiophen-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-2-amine
CID 63737763
1-(2,5-dimethylphenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 54917016

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine (CID 68816836) is N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine is CC(NCCCC1CCCO1)c1csc2ccccc12.
What is the InChIKey of N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is DBJFJSDMTWNMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-13(18-10-4-6-14-7-5-11-19-14)16-12-20-17-9-3-2-8-15(16)17/h2-3,8-9,12-14,18H,4-7,10-11H2,1H3.
What are the key properties of N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 289.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 68816836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).