N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride

C12H17ClN2S — CID 115606849

IUPACN-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride
SMILESCSCCNCc1cccc2cc[nH]c12.Cl
InChIInChI=1S/C12H16N2S.ClH/c1-15-8-7-13-9-11-4-2-3-10-5-6-14-12(10)11;/h2-6,13-14H,7-9H2,1H3;1H
InChIKeyDJYHRCZQTHQZJF-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.04
Rot. Bonds5

About N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride

N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride (PubChem CID 115606849) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride
PubChem CID115606849
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC NameN-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride
SMILESCSCCNCc1cccc2cc[nH]c12.Cl
InChIInChI=1S/C12H16N2S.ClH/c1-15-8-7-13-9-11-4-2-3-10-5-6-14-12(10)11;/h2-6,13-14H,7-9H2,1H3;1H
InChIKeyDJYHRCZQTHQZJF-UHFFFAOYSA-N
XLogP3.04
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-indol-7-ylmethyl)-5-methylhexan-1-amine
CID 113240682
2-butoxy-N-(1H-indol-7-ylmethyl)ethanamine
CID 113230724
N-(1H-indol-7-ylmethyl)-1-(2-methylcyclopropyl)methanamine;hydrochloride
CID 115607465
(2R)-1-(1H-indol-7-ylmethylamino)propan-2-ol
CID 96903920
2-cyclobutyl-N-(1H-indol-7-ylmethyl)ethanamine
CID 103748737
N-(1H-indol-7-ylmethyl)hex-5-yn-1-amine
CID 103757748
N-(1H-indol-7-ylmethyl)pentan-3-amine;hydrochloride
CID 115606795
N-(1H-indol-7-ylmethyl)-2-methoxy-2-methylpropan-1-amine
CID 113243504
2-(1H-indol-7-ylmethylamino)-N-methylacetamide
CID 103640761
2-(1H-indol-7-ylmethylamino)propane-1,3-diol
CID 115655450
N-(1H-indol-7-ylmethyl)-2-methylcyclopropan-1-amine;hydrochloride
CID 115614559
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1-(1H-indol-7-yl)methanamine
CID 103748728

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride?
The IUPAC name of N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride (CID 115606849) is N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride.
What is the SMILES notation for N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride?
The canonical SMILES for N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride is CSCCNCc1cccc2cc[nH]c12.Cl.
What is the InChIKey of N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride?
The InChIKey is DJYHRCZQTHQZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S.ClH/c1-15-8-7-13-9-11-4-2-3-10-5-6-14-12(10)11;/h2-6,13-14H,7-9H2,1H3;1H.
What are the key properties of N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride?
N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride has a molecular weight of 256.80 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-7-ylmethyl)-2-methylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 115606849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).