2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine

C16H31N3S — CID 63120734

IUPAC2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C16H31N3S/c1-12(2)8-13(11-19(6)7)17-9-14-10-18-15(20-14)16(3,4)5/h10,12-13,17H,8-9,11H2,1-7H3
InChIKeyJYCSABBOWQBSAU-UHFFFAOYSA-N
MW297.51 g/mol
LogP3.51
Rot. Bonds7

About 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine

2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 63120734) has the molecular formula C16H31N3S and a molecular weight of 297.51 g/mol. Its IUPAC name is 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID63120734
Molecular FormulaC16H31N3S
Molecular Weight297.51 g/mol
Exact Mass297.22
IUPAC Name2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C16H31N3S/c1-12(2)8-13(11-19(6)7)17-9-14-10-18-15(20-14)16(3,4)5/h10,12-13,17H,8-9,11H2,1-7H3
InChIKeyJYCSABBOWQBSAU-UHFFFAOYSA-N
XLogP3.51
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 63120734) is 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is CC(C)CC(CN(C)C)NCc1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is JYCSABBOWQBSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S/c1-12(2)8-13(11-19(6)7)17-9-14-10-18-15(20-14)16(3,4)5/h10,12-13,17H,8-9,11H2,1-7H3.
What are the key properties of 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 297.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 63120734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).