1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine

C13H19NOS — CID 82715413

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine
SMILESCC(C)CONCC1Cc2ccccc2S1
InChIInChI=1S/C13H19NOS/c1-10(2)9-15-14-8-12-7-11-5-3-4-6-13(11)16-12/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyPVHZJWSTHVXZJK-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.88
Rot. Bonds5

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine (PubChem CID 82715413) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine
PubChem CID82715413
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine
SMILESCC(C)CONCC1Cc2ccccc2S1
InChIInChI=1S/C13H19NOS/c1-10(2)9-15-14-8-12-7-11-5-3-4-6-13(11)16-12/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyPVHZJWSTHVXZJK-UHFFFAOYSA-N
XLogP2.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-phenylmethoxymethanamine
CID 79222489
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methoxypropan-2-amine
CID 79213714
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxy-2-methylpropan-1-amine
CID 79223006
(2S)-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,2-diamine
CID 104867546
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
CID 83188006
1-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-4-methylpentan-2-ol
CID 107152561
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000
1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine
CID 107859245
(1R)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(2-methylphenyl)ethanamine
CID 81374444
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 79222243
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine
CID 107859499

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine (CID 82715413) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine is CC(C)CONCC1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine?
The InChIKey is PVHZJWSTHVXZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(2)9-15-14-8-12-7-11-5-3-4-6-13(11)16-12/h3-6,10,12,14H,7-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine?
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine has a molecular weight of 237.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine is sourced from PubChem (CID 82715413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).