N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine

C16H30N2S — CID 43109467

IUPACN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine
SMILESCc1nc(C(C)NCCCCCCC(C)C)c(C)s1
InChIInChI=1S/C16H30N2S/c1-12(2)10-8-6-7-9-11-17-13(3)16-14(4)19-15(5)18-16/h12-13,17H,6-11H2,1-5H3
InChIKeyJAGYCEWDJYFDGJ-UHFFFAOYSA-N
MW282.50 g/mol
LogP5.02
Rot. Bonds9

About N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine (PubChem CID 43109467) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine
PubChem CID43109467
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine
SMILESCc1nc(C(C)NCCCCCCC(C)C)c(C)s1
InChIInChI=1S/C16H30N2S/c1-12(2)10-8-6-7-9-11-17-13(3)16-14(4)19-15(5)18-16/h12-13,17H,6-11H2,1-5H3
InChIKeyJAGYCEWDJYFDGJ-UHFFFAOYSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(Dimethyl-1,3-thiazol-5-yl)ethyl](methyl)amine
CID 50989035
(1-(2-Ethyl-4-methyl-1,3-thiazol-5-yl)ethyl)(methyl)amine
CID 54594887
Methyl({1-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]ethyl})amine
CID 61287604
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
CID 51983424
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethanamine
CID 51983426
N-[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2-methylprop-2-en-1-amine
CID 99629512
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43200482
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43730360
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43730632
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747378
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855630
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226149

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine?
The IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine (CID 43109467) is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine?
The canonical SMILES for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine is Cc1nc(C(C)NCCCCCCC(C)C)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine?
The InChIKey is JAGYCEWDJYFDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-12(2)10-8-6-7-9-11-17-13(3)16-14(4)19-15(5)18-16/h12-13,17H,6-11H2,1-5H3.
What are the key properties of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine?
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine has a molecular weight of 282.50 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-7-methyloctan-1-amine is sourced from PubChem (CID 43109467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).