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

C16H31N3 — CID 83086754

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C16H31N3/c1-7-8-9-10-13(2)17-11-14-12-19(6)18-15(14)16(3,4)5/h12-13,17H,7-11H2,1-6H3
InChIKeyAJBFIKZMZAOXBA-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.78
Rot. Bonds7

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

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine (PubChem CID 83086754) 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]heptan-2-amine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine
PubChem CID83086754
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C16H31N3/c1-7-8-9-10-13(2)17-11-14-12-19(6)18-15(14)16(3,4)5/h12-13,17H,7-11H2,1-6H3
InChIKeyAJBFIKZMZAOXBA-UHFFFAOYSA-N
XLogP3.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.78
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

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine
CID 83085723
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]octan-4-amine
CID 106023294
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
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butan-1-ol
CID 83086959
(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]-1-methoxybutan-2-amine
CID 83089395
(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]-3-methylbutanamide
CID 106344336
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-phenylpropan-1-amine
CID 83090335
N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]hexan-2-amine
CID 115895160
4-(3-tert-butyl-1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 83094424

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine (CID 83086754) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1cn(C)nc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine?
The InChIKey is AJBFIKZMZAOXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-7-8-9-10-13(2)17-11-14-12-19(6)18-15(14)16(3,4)5/h12-13,17H,7-11H2,1-6H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine has a molecular weight of 265.44 g/mol, XLogP of 3.78, 7 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]heptan-2-amine is sourced from PubChem (CID 83086754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).