4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol

C18H23NOS — CID 62842491

IUPAC4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NC1CCCc2sccc21
InChIInChI=1S/C18H23NOS/c1-13(5-6-14-7-9-15(20)10-8-14)19-17-3-2-4-18-16(17)11-12-21-18/h7-13,17,19-20H,2-6H2,1H3
InChIKeyMLYZJJTVDOUUQQ-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.44
Rot. Bonds5

About 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol

4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol (PubChem CID 62842491) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol.

Molecular Properties

Compound Name4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol
PubChem CID62842491
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NC1CCCc2sccc21
InChIInChI=1S/C18H23NOS/c1-13(5-6-14-7-9-15(20)10-8-14)19-17-3-2-4-18-16(17)11-12-21-18/h7-13,17,19-20H,2-6H2,1H3
InChIKeyMLYZJJTVDOUUQQ-UHFFFAOYSA-N
XLogP4.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol with MolForge

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Related Compounds

N-(6,6,6-trifluorohexan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 116534761
N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115893107
methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
CID 55121918
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62840901
N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842653
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
CID 62841470
N-[(1R)-1-cyclopentylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81393881
N-[1-(2,6-difluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841090
2-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanol
CID 62842148
(2R)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 103922414
N-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 59461030
4-methoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 103785508

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol?
The IUPAC name of 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol (CID 62842491) is 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol.
What is the SMILES notation for 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol?
The canonical SMILES for 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol is CC(CCc1ccc(O)cc1)NC1CCCc2sccc21.
What is the InChIKey of 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol?
The InChIKey is MLYZJJTVDOUUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-13(5-6-14-7-9-15(20)10-8-14)19-17-3-2-4-18-16(17)11-12-21-18/h7-13,17,19-20H,2-6H2,1H3.
What are the key properties of 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol?
4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol has a molecular weight of 301.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol is sourced from PubChem (CID 62842491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).