2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol

C14H23NOS — CID 113261512

IUPAC2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol
SMILESCCCC(C)(O)CNC1CCCc2sccc21
InChIInChI=1S/C14H23NOS/c1-3-8-14(2,16)10-15-12-5-4-6-13-11(12)7-9-17-13/h7,9,12,15-16H,3-6,8,10H2,1-2H3
InChIKeyQCEZADJYRQGPLD-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.27
Rot. Bonds5

About 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol

2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol (PubChem CID 113261512) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol
PubChem CID113261512
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol
SMILESCCCC(C)(O)CNC1CCCc2sccc21
InChIInChI=1S/C14H23NOS/c1-3-8-14(2,16)10-15-12-5-4-6-13-11(12)7-9-17-13/h7,9,12,15-16H,3-6,8,10H2,1-2H3
InChIKeyQCEZADJYRQGPLD-UHFFFAOYSA-N
XLogP3.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol with MolForge

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Related Compounds

3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pentan-3-ol
CID 65108449
2-ethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]butan-1-ol
CID 81419452
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112568334
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946
(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 97322558
tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 115715340
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
N-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetamide
CID 62841242
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
CID 62842141
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
CID 55121812

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol?
The IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol (CID 113261512) is 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol.
What is the SMILES notation for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol?
The canonical SMILES for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol is CCCC(C)(O)CNC1CCCc2sccc21.
What is the InChIKey of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol?
The InChIKey is QCEZADJYRQGPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-3-8-14(2,16)10-15-12-5-4-6-13-11(12)7-9-17-13/h7,9,12,15-16H,3-6,8,10H2,1-2H3.
What are the key properties of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol?
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol has a molecular weight of 253.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol is sourced from PubChem (CID 113261512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).