N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine

C16H31N3 — CID 83085723

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C16H31N3/c1-12(2)8-9-13(3)17-10-14-11-19(7)18-15(14)16(4,5)6/h11-13,17H,8-10H2,1-7H3
InChIKeyXYLMLSDBSFMOBN-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.63
Rot. Bonds6

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine (PubChem CID 83085723) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine
PubChem CID83085723
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C16H31N3/c1-12(2)8-9-13(3)17-10-14-11-19(7)18-15(14)16(4,5)6/h11-13,17H,8-10H2,1-7H3
InChIKeyXYLMLSDBSFMOBN-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine
CID 83086754
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 166224576
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 83088814
(1R)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83090494
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]octan-4-amine
CID 106023294
(1R)-1-(2-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 83090499
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butan-1-ol
CID 83086959
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutanamide
CID 106344336
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-methoxybutan-2-amine
CID 83089395
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-phenylpropan-1-amine
CID 83090335
(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 83090492
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 83074884

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine (CID 83085723) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine is CC(C)CCC(C)NCc1cn(C)nc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine?
The InChIKey is XYLMLSDBSFMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-12(2)8-9-13(3)17-10-14-11-19(7)18-15(14)16(4,5)6/h11-13,17H,8-10H2,1-7H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine has a molecular weight of 265.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine is sourced from PubChem (CID 83085723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).