2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol

C13H17N3OS — CID 55259988

IUPAC2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol
SMILESCc1ncsc1CN(C)Cc1ccc(O)c(N)c1
InChIInChI=1S/C13H17N3OS/c1-9-13(18-8-15-9)7-16(2)6-10-3-4-12(17)11(14)5-10/h3-5,8,17H,6-7,14H2,1-2H3
InChIKeyCPLCTYSTUSBQAP-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.37
Rot. Bonds4

About 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol

2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol (PubChem CID 55259988) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol
PubChem CID55259988
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol
SMILESCc1ncsc1CN(C)Cc1ccc(O)c(N)c1
InChIInChI=1S/C13H17N3OS/c1-9-13(18-8-15-9)7-16(2)6-10-3-4-12(17)11(14)5-10/h3-5,8,17H,6-7,14H2,1-2H3
InChIKeyCPLCTYSTUSBQAP-UHFFFAOYSA-N
XLogP2.37
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline
CID 63838009
2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline
CID 63842276
1-(4-bromophenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 55262163
3-[4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]prop-2-yn-1-amine
CID 63838644
1-[4-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]ethanone
CID 63836431
N'-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009557
4-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethyl]aniline
CID 63843467
N-[[4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methyl]propan-2-amine
CID 63838273
4-[3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propyl]aniline
CID 115342144
N-[(3-bromothiophen-2-yl)methyl]-N-methyl-1-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 63823450
[4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methanamine
CID 64768539
2-[2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]acetic acid
CID 115462913

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol?
The IUPAC name of 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol (CID 55259988) is 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol.
What is the SMILES notation for 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol?
The canonical SMILES for 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol is Cc1ncsc1CN(C)Cc1ccc(O)c(N)c1.
What is the InChIKey of 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol?
The InChIKey is CPLCTYSTUSBQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-13(18-8-15-9)7-16(2)6-10-3-4-12(17)11(14)5-10/h3-5,8,17H,6-7,14H2,1-2H3.
What are the key properties of 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol?
2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol has a molecular weight of 263.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol is sourced from PubChem (CID 55259988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).