2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine

C13H25N3S — CID 65296150

IUPAC2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine
SMILESCC(N)CCCC(C)CNCCc1cscn1
InChIInChI=1S/C13H25N3S/c1-11(4-3-5-12(2)14)8-15-7-6-13-9-17-10-16-13/h9-12,15H,3-8,14H2,1-2H3
InChIKeyVZZGBPFTBJWLFY-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.43
Rot. Bonds9

About 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine

2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine (PubChem CID 65296150) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine.

Molecular Properties

Compound Name2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine
PubChem CID65296150
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine
SMILESCC(N)CCCC(C)CNCCc1cscn1
InChIInChI=1S/C13H25N3S/c1-11(4-3-5-12(2)14)8-15-7-6-13-9-17-10-16-13/h9-12,15H,3-8,14H2,1-2H3
InChIKeyVZZGBPFTBJWLFY-UHFFFAOYSA-N
XLogP2.43
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pentane-1,5-diamine
CID 104682227
N,2-dimethyl-N'-[2-(1,3-thiazol-4-yl)ethyl]propane-1,3-diamine
CID 79202050
2-methyl-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62529899
5-amino-4-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pentanamide
CID 82688020
5-methyl-N-(1,3-thiazol-4-ylmethyl)hexan-1-amine
CID 79002634
4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline
CID 63825390
1-N-(1,3-thiazol-4-ylmethyl)pentane-1,2-diamine
CID 63826089
1-methoxy-4-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pentan-3-amine
CID 115731950
N-[2-(1,3-thiazol-4-yl)ethyl]-1-thiophen-2-ylethanamine
CID 63831315
1-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]cyclobutan-1-amine
CID 79842978
2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine
CID 115520367
1-N-(1,3-thiazol-4-ylmethyl)butane-1,2-diamine
CID 63826093

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine?
The IUPAC name of 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine (CID 65296150) is 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine.
What is the SMILES notation for 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine?
The canonical SMILES for 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine is CC(N)CCCC(C)CNCCc1cscn1.
What is the InChIKey of 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine?
The InChIKey is VZZGBPFTBJWLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-11(4-3-5-12(2)14)8-15-7-6-13-9-17-10-16-13/h9-12,15H,3-8,14H2,1-2H3.
What are the key properties of 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine?
2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine has a molecular weight of 255.43 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-[2-(1,3-thiazol-4-yl)ethyl]heptane-1,6-diamine is sourced from PubChem (CID 65296150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).