3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol

C23H26N2OS — CID 142934523

IUPAC3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol
SMILESCSc1ccccc1CN(Cc1ccc(CN)cc1)Cc1cccc(O)c1
InChIInChI=1S/C23H26N2OS/c1-27-23-8-3-2-6-21(23)17-25(16-20-5-4-7-22(26)13-20)15-19-11-9-18(14-24)10-12-19/h2-13,26H,14-17,24H2,1H3
InChIKeyAJXARVFZOCPMHK-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.78
Rot. Bonds8

About 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol

3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol (PubChem CID 142934523) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol
PubChem CID142934523
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol
SMILESCSc1ccccc1CN(Cc1ccc(CN)cc1)Cc1cccc(O)c1
InChIInChI=1S/C23H26N2OS/c1-27-23-8-3-2-6-21(23)17-25(16-20-5-4-7-22(26)13-20)15-19-11-9-18(14-24)10-12-19/h2-13,26H,14-17,24H2,1H3
InChIKeyAJXARVFZOCPMHK-UHFFFAOYSA-N
XLogP4.78
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol?
The IUPAC name of 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol (CID 142934523) is 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol?
The canonical SMILES for 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol is CSc1ccccc1CN(Cc1ccc(CN)cc1)Cc1cccc(O)c1.
What is the InChIKey of 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol?
The InChIKey is AJXARVFZOCPMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-27-23-8-3-2-6-21(23)17-25(16-20-5-4-7-22(26)13-20)15-19-11-9-18(14-24)10-12-19/h2-13,26H,14-17,24H2,1H3.
What are the key properties of 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol?
3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol has a molecular weight of 378.54 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol is sourced from PubChem (CID 142934523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).