N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H23NOS — CID 112568334

IUPACN-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)(C)OCCNC1CCCc2sccc21
InChIInChI=1S/C14H23NOS/c1-14(2,3)16-9-8-15-12-5-4-6-13-11(12)7-10-17-13/h7,10,12,15H,4-6,8-9H2,1-3H3
InChIKeyBPIZRIWUJBBVFF-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.53
Rot. Bonds4

About N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 112568334) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID112568334
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)(C)OCCNC1CCCc2sccc21
InChIInChI=1S/C14H23NOS/c1-14(2,3)16-9-8-15-12-5-4-6-13-11(12)7-10-17-13/h7,10,12,15H,4-6,8-9H2,1-3H3
InChIKeyBPIZRIWUJBBVFF-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 115715340
(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 97322558
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
CID 62842141
N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841620
3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pentan-3-ol
CID 65108449
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-2-ol
CID 113261512
tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 107245675
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
CID 55121812
N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115716159
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 112568334) is N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(C)(C)OCCNC1CCCc2sccc21.
What is the InChIKey of N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is BPIZRIWUJBBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-14(2,3)16-9-8-15-12-5-4-6-13-11(12)7-10-17-13/h7,10,12,15H,4-6,8-9H2,1-3H3.
What are the key properties of N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 253.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 112568334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).