1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol

C16H19NOS — CID 141043165

IUPAC1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol
SMILESCCC(S)c1cccc(OCc2ccccc2)c1N
InChIInChI=1S/C16H19NOS/c1-2-15(19)13-9-6-10-14(16(13)17)18-11-12-7-4-3-5-8-12/h3-10,15,19H,2,11,17H2,1H3
InChIKeyWPFHWHMTTWRGRL-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.23
Rot. Bonds5

About 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol

1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol (PubChem CID 141043165) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol.

Molecular Properties

Compound Name1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol
PubChem CID141043165
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol
SMILESCCC(S)c1cccc(OCc2ccccc2)c1N
InChIInChI=1S/C16H19NOS/c1-2-15(19)13-9-6-10-14(16(13)17)18-11-12-7-4-3-5-8-12/h3-10,15,19H,2,11,17H2,1H3
InChIKeyWPFHWHMTTWRGRL-UHFFFAOYSA-N
XLogP4.23
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyloxyaniline
CID 240548
2-Methoxy-6-methylaniline
CID 459249
2-(3-Methylphenoxy)aniline
CID 2060829
3,3'-Diethoxybiphenyl-4,4'-diamine
CID 974772
2-(Benzyloxy)-4-methylaniline
CID 10987611
2-Hexaprenyl-6-methoxyphenylamine
CID 90658269
2-Ethoxynaphthalen-1-amine
CID 67040
2-(2-Amino-3-methoxyphenyl)-6-methoxyaniline
CID 15935086
2-Methyl-4-(1-phenylethoxy)aniline
CID 43436401
2-Ethyl-6-methoxyaniline
CID 10080569
2-(2-Phenylethoxy)aniline
CID 16771131
4-(Benzyloxy)-2-methylaniline
CID 16773053

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol?
The IUPAC name of 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol (CID 141043165) is 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol.
What is the SMILES notation for 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol?
The canonical SMILES for 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol is CCC(S)c1cccc(OCc2ccccc2)c1N.
What is the InChIKey of 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol?
The InChIKey is WPFHWHMTTWRGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-2-15(19)13-9-6-10-14(16(13)17)18-11-12-7-4-3-5-8-12/h3-10,15,19H,2,11,17H2,1H3.
What are the key properties of 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol?
1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol has a molecular weight of 273.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-phenylmethoxyphenyl)propane-1-thiol is sourced from PubChem (CID 141043165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).