3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine

C18H25NOS — CID 134232787

IUPAC3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCNCc1cc2ccc(OC)cc2s1
InChIInChI=1S/C18H25NOS/c1-4-6-14(5-2)9-10-19-13-17-11-15-7-8-16(20-3)12-18(15)21-17/h4,7-8,11-12,14,19H,1,5-6,9-10,13H2,2-3H3
InChIKeyIXKJJFXGSMJBEW-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.99
Rot. Bonds9

About 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine

3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine (PubChem CID 134232787) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine.

Molecular Properties

Compound Name3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine
PubChem CID134232787
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCNCc1cc2ccc(OC)cc2s1
InChIInChI=1S/C18H25NOS/c1-4-6-14(5-2)9-10-19-13-17-11-15-7-8-16(20-3)12-18(15)21-17/h4,7-8,11-12,14,19H,1,5-6,9-10,13H2,2-3H3
InChIKeyIXKJJFXGSMJBEW-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-(thieno[2,3-b]furan-5-ylmethyl)hex-5-en-1-amine
CID 134232679
2-[(3-ethylhex-5-enylamino)methyl]-5-methoxyphenol
CID 134232650
3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine
CID 134232561
4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol
CID 134232488
3-ethyl-N-[(5-imidazol-1-ylthiophen-2-yl)methyl]hex-5-en-1-amine
CID 134232707
5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine
CID 134232433
3-ethyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]hex-5-en-1-amine
CID 134232736
ethane;1-hex-5-en-3-yl-4-methoxybenzene
CID 142172169
3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196034
3-ethyl-N-(3-thiophen-2-ylprop-2-ynyl)hex-5-en-1-amine
CID 134232577
3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine
CID 134232426
1-(6-methoxy-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196028

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine?
The IUPAC name of 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine (CID 134232787) is 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine.
What is the SMILES notation for 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine?
The canonical SMILES for 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine is C=CCC(CC)CCNCc1cc2ccc(OC)cc2s1.
What is the InChIKey of 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine?
The InChIKey is IXKJJFXGSMJBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-4-6-14(5-2)9-10-19-13-17-11-15-7-8-16(20-3)12-18(15)21-17/h4,7-8,11-12,14,19H,1,5-6,9-10,13H2,2-3H3.
What are the key properties of 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine?
3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine has a molecular weight of 303.47 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(6-methoxy-1-benzothiophen-2-yl)methyl]hex-5-en-1-amine is sourced from PubChem (CID 134232787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).