N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine

C11H20ClN3S — CID 104878961

IUPACN'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine
SMILESCCC(C)N(C)CCNCc1ncc(Cl)s1
InChIInChI=1S/C11H20ClN3S/c1-4-9(2)15(3)6-5-13-8-11-14-7-10(12)16-11/h7,9,13H,4-6,8H2,1-3H3
InChIKeyAZTCINVSDOHDMD-UHFFFAOYSA-N
MW261.82 g/mol
LogP2.62
Rot. Bonds7

About N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine

N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 104878961) has the molecular formula C11H20ClN3S and a molecular weight of 261.82 g/mol. Its IUPAC name is N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine
PubChem CID104878961
Molecular FormulaC11H20ClN3S
Molecular Weight261.82 g/mol
Exact Mass261.11
IUPAC NameN'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine
SMILESCCC(C)N(C)CCNCc1ncc(Cl)s1
InChIInChI=1S/C11H20ClN3S/c1-4-9(2)15(3)6-5-13-8-11-14-7-10(12)16-11/h7,9,13H,4-6,8H2,1-3H3
InChIKeyAZTCINVSDOHDMD-UHFFFAOYSA-N
XLogP2.62
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 52.62
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-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 66223891
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)methanamine
CID 104879256
N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 104878492
N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine
CID 104878439
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 104878338
N'-butan-2-yl-N'-methyl-N-(thiadiazol-4-ylmethyl)ethane-1,2-diamine
CID 115906003
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 104878939
N'-butan-2-yl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N'-methylethane-1,2-diamine
CID 103851529
N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine
CID 114132517
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 104879207
3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104881401
N'-butan-2-yl-N-[(5-chloroquinolin-8-yl)methyl]-N'-methylethane-1,2-diamine
CID 103765844

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine (CID 104878961) is N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine is CCC(C)N(C)CCNCc1ncc(Cl)s1.
What is the InChIKey of N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine?
The InChIKey is AZTCINVSDOHDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3S/c1-4-9(2)15(3)6-5-13-8-11-14-7-10(12)16-11/h7,9,13H,4-6,8H2,1-3H3.
What are the key properties of N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine?
N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 261.82 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 104878961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).