N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine

C13H25N3OS — CID 63838961

IUPACN-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
SMILESCOCCNCCCCN(C)Cc1scnc1C
InChIInChI=1S/C13H25N3OS/c1-12-13(18-11-15-12)10-16(2)8-5-4-6-14-7-9-17-3/h11,14H,4-10H2,1-3H3
InChIKeyNBNWRNAWTOLAQR-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.90
Rot. Bonds10

About N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine

N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine (PubChem CID 63838961) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
PubChem CID63838961
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
SMILESCOCCNCCCCN(C)Cc1scnc1C
InChIInChI=1S/C13H25N3OS/c1-12-13(18-11-15-12)10-16(2)8-5-4-6-14-7-9-17-3/h11,14H,4-10H2,1-3H3
InChIKeyNBNWRNAWTOLAQR-UHFFFAOYSA-N
XLogP1.90
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine?
The IUPAC name of N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine (CID 63838961) is N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine is COCCNCCCCN(C)Cc1scnc1C.
What is the InChIKey of N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine?
The InChIKey is NBNWRNAWTOLAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-12-13(18-11-15-12)10-16(2)8-5-4-6-14-7-9-17-3/h11,14H,4-10H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine?
N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine has a molecular weight of 271.43 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 63838961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).