N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine

C14H27N3S — CID 115591920

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1csc(C(C)(C)C)n1
InChIInChI=1S/C14H27N3S/c1-6-17(7-2)9-8-15-10-12-11-18-13(16-12)14(3,4)5/h11,15H,6-10H2,1-5H3
InChIKeySIUVFNZAZAANLR-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.87
Rot. Bonds7

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 115591920) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID115591920
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1csc(C(C)(C)C)n1
InChIInChI=1S/C14H27N3S/c1-6-17(7-2)9-8-15-10-12-11-18-13(16-12)14(3,4)5/h11,15H,6-10H2,1-5H3
InChIKeySIUVFNZAZAANLR-UHFFFAOYSA-N
XLogP2.87
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.87
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',N'-diethyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 60727171
6-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]hexan-1-ol
CID 103924140
N-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]ethyl]methanesulfonamide
CID 49463526
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115699192
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
CID 115614174
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 115592117
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 115683967
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592018
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629587
N-[[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61281052
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethylpentan-3-amine
CID 113243337

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine (CID 115591920) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1csc(C(C)(C)C)n1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is SIUVFNZAZAANLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-6-17(7-2)9-8-15-10-12-11-18-13(16-12)14(3,4)5/h11,15H,6-10H2,1-5H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 269.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 115591920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).