3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol

C15H25NOS — CID 115225320

IUPAC3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol
SMILESCOc1ccc(C)cc1C(C)(C)CNCCCS
InChIInChI=1S/C15H25NOS/c1-12-6-7-14(17-4)13(10-12)15(2,3)11-16-8-5-9-18/h6-7,10,16,18H,5,8-9,11H2,1-4H3
InChIKeyYHEDKHXRDFPVQY-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.19
Rot. Bonds7

About 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol

3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol (PubChem CID 115225320) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol.

Molecular Properties

Compound Name3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol
PubChem CID115225320
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol
SMILESCOc1ccc(C)cc1C(C)(C)CNCCCS
InChIInChI=1S/C15H25NOS/c1-12-6-7-14(17-4)13(10-12)15(2,3)11-16-8-5-9-18/h6-7,10,16,18H,5,8-9,11H2,1-4H3
InChIKeyYHEDKHXRDFPVQY-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(bromomethyl)-2-(2-methoxy-5-methylphenyl)-2-methylpropan-1-amine
CID 115262514
1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine
CID 115199715
1-amino-3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propan-2-ol
CID 115121813
3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol
CID 115224842
1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea
CID 115193138
4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232125
2-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]ethanol
CID 115216511
N'-[2-(2-methoxyphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198203
2-cyano-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]acetamide
CID 115173415
N'-[2-(2-methoxyphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201630
2-(2-methoxy-5-methylphenyl)-N-methylpropan-2-amine
CID 82281676
N-ethyl-2-(5-ethyl-2-methoxyphenyl)-2-methylpropan-1-amine
CID 112518134

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol?
The IUPAC name of 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol (CID 115225320) is 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol.
What is the SMILES notation for 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol?
The canonical SMILES for 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol is COc1ccc(C)cc1C(C)(C)CNCCCS.
What is the InChIKey of 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol?
The InChIKey is YHEDKHXRDFPVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-12-6-7-14(17-4)13(10-12)15(2,3)11-16-8-5-9-18/h6-7,10,16,18H,5,8-9,11H2,1-4H3.
What are the key properties of 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol?
3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol has a molecular weight of 267.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol is sourced from PubChem (CID 115225320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).