3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride

C18H24ClNS — CID 140973332

IUPAC3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride
SMILESCc1cccc(S)c1C(C)NCCCc1ccccc1.Cl
InChIInChI=1S/C18H23NS.ClH/c1-14-8-6-12-17(20)18(14)15(2)19-13-7-11-16-9-4-3-5-10-16;/h3-6,8-10,12,15,19-20H,7,11,13H2,1-2H3;1H
InChIKeyTWNZXHOTJIXFMJ-UHFFFAOYSA-N
MW321.92 g/mol
LogP4.99
Rot. Bonds6

About 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride

3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride (PubChem CID 140973332) has the molecular formula C18H24ClNS and a molecular weight of 321.92 g/mol. Its IUPAC name is 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride.

Molecular Properties

Compound Name3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride
PubChem CID140973332
Molecular FormulaC18H24ClNS
Molecular Weight321.92 g/mol
Exact Mass321.13
IUPAC Name3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride
SMILESCc1cccc(S)c1C(C)NCCCc1ccccc1.Cl
InChIInChI=1S/C18H23NS.ClH/c1-14-8-6-12-17(20)18(14)15(2)19-13-7-11-16-9-4-3-5-10-16;/h3-6,8-10,12,15,19-20H,7,11,13H2,1-2H3;1H
InChIKeyTWNZXHOTJIXFMJ-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.92
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,6-difluorophenyl)ethyl]-3-phenylpropan-1-amine
CID 43101828
3-phenyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]propan-1-amine
CID 43767139
N-[1-(2,5-dimethylphenyl)ethyl]-3-phenylpropan-1-amine
CID 43081126
N-(1-naphthalen-1-ylethyl)-3-phenylpropan-1-amine;hydrochloride
CID 175678820
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylpropan-1-amine
CID 81363177
3-phenyl-N-propan-2-ylpropan-1-amine
CID 11412689
3-phenyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 28646793
N-[1-(4-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 114333277
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893840
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43121361
N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 68813678

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride?
The IUPAC name of 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride (CID 140973332) is 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride.
What is the SMILES notation for 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride?
The canonical SMILES for 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride is Cc1cccc(S)c1C(C)NCCCc1ccccc1.Cl.
What is the InChIKey of 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride?
The InChIKey is TWNZXHOTJIXFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS.ClH/c1-14-8-6-12-17(20)18(14)15(2)19-13-7-11-16-9-4-3-5-10-16;/h3-6,8-10,12,15,19-20H,7,11,13H2,1-2H3;1H.
What are the key properties of 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride?
3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride has a molecular weight of 321.92 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride is sourced from PubChem (CID 140973332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).