N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine

C12H23N3S — CID 62554167

IUPACN'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
SMILESCC(C)CCNCCN(C)Cc1cscn1
InChIInChI=1S/C12H23N3S/c1-11(2)4-5-13-6-7-15(3)8-12-9-16-10-14-12/h9-11,13H,4-8H2,1-3H3
InChIKeyMTCGIKIGKXHUMM-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.21
Rot. Bonds8

About N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine

N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine (PubChem CID 62554167) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
PubChem CID62554167
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
SMILESCC(C)CCNCCN(C)Cc1cscn1
InChIInChI=1S/C12H23N3S/c1-11(2)4-5-13-6-7-15(3)8-12-9-16-10-14-12/h9-11,13H,4-8H2,1-3H3
InChIKeyMTCGIKIGKXHUMM-UHFFFAOYSA-N
XLogP2.21
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-(2-methylbutan-2-yl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
CID 62553676
N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 62427011
N-cycloheptyl-N'-methyl-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
CID 62575304
3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 64996041
3-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-one
CID 79395276
N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)pentane-1,5-diamine
CID 104682080
2,2-diethyl-N'-methyl-N-(2-methylpropyl)-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 62257257
N'-methyl-N-phenyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 55087775
5-[methyl(1,3-thiazol-4-ylmethyl)amino]pentan-1-ol
CID 62228232
5-methyl-N-(1,3-thiazol-4-ylmethyl)hexan-1-amine
CID 79002634
9-[methyl(1,3-thiazol-4-ylmethyl)amino]nonane-1-thiol
CID 105344114
N-cyclopropyl-N'-methyl-N'-(1,3-thiazol-4-ylmethyl)pentane-1,5-diamine
CID 62427015

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine (CID 62554167) is N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine is CC(C)CCNCCN(C)Cc1cscn1.
What is the InChIKey of N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
The InChIKey is MTCGIKIGKXHUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-11(2)4-5-13-6-7-15(3)8-12-9-16-10-14-12/h9-11,13H,4-8H2,1-3H3.
What are the key properties of N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine has a molecular weight of 241.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 62554167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).