3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol

C17H22N2OS — CID 107733719

IUPAC3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol
SMILESCCSc1cccc(N(CC)c2cccc(O)c2)c1CN
InChIInChI=1S/C17H22N2OS/c1-3-19(13-7-5-8-14(20)11-13)16-9-6-10-17(21-4-2)15(16)12-18/h5-11,20H,3-4,12,18H2,1-2H3
InChIKeyYTNNHNINAUYALL-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.12
Rot. Bonds6

About 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol

3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol (PubChem CID 107733719) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol.

Molecular Properties

Compound Name3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol
PubChem CID107733719
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol
SMILESCCSc1cccc(N(CC)c2cccc(O)c2)c1CN
InChIInChI=1S/C17H22N2OS/c1-3-19(13-7-5-8-14(20)11-13)16-9-6-10-17(21-4-2)15(16)12-18/h5-11,20H,3-4,12,18H2,1-2H3
InChIKeyYTNNHNINAUYALL-UHFFFAOYSA-N
XLogP4.12
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(aminomethyl)-5-bromo-N-ethylanilino]phenol
CID 107733721
2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103187696
N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991324
3-[2-(aminomethyl)-3-chloro-N-methylanilino]phenol
CID 107733664
3-[2-(aminomethyl)-N-ethyl-3-fluoroanilino]-4-methylphenol
CID 107733625
2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide
CID 107735498
2-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 107736740
2-(aminomethyl)-N-ethyl-N-phenylaniline
CID 28600877
3-(aminomethyl)-N-ethyl-2,6-dimethyl-N-(3-methylphenyl)pyridin-4-amine
CID 81050456
2-(aminomethyl)-N-ethyl-3-fluoro-N-(4-fluorophenyl)aniline
CID 79515822
1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea
CID 155236408
ethyl-(3-hydroxyphenyl)carbamic acid
CID 20544636

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol?
The IUPAC name of 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol (CID 107733719) is 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol.
What is the SMILES notation for 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol?
The canonical SMILES for 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol is CCSc1cccc(N(CC)c2cccc(O)c2)c1CN.
What is the InChIKey of 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol?
The InChIKey is YTNNHNINAUYALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-19(13-7-5-8-14(20)11-13)16-9-6-10-17(21-4-2)15(16)12-18/h5-11,20H,3-4,12,18H2,1-2H3.
What are the key properties of 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol?
3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol has a molecular weight of 302.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-N-ethyl-3-ethylsulfanylanilino]phenol is sourced from PubChem (CID 107733719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).