N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine

C16H31N3 — CID 103781055

IUPACN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine
SMILESCCCCC(CCC)NCc1cn(C)nc1C(C)C
InChIInChI=1S/C16H31N3/c1-6-8-10-15(9-7-2)17-11-14-12-19(5)18-16(14)13(3)4/h12-13,15,17H,6-11H2,1-5H3
InChIKeyHQPKNLCZDLVJOG-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.99
Rot. Bonds9

About N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine (PubChem CID 103781055) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine.

Molecular Properties

Compound NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine
PubChem CID103781055
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine
SMILESCCCCC(CCC)NCc1cn(C)nc1C(C)C
InChIInChI=1S/C16H31N3/c1-6-8-10-15(9-7-2)17-11-14-12-19(5)18-16(14)13(3)4/h12-13,15,17H,6-11H2,1-5H3
InChIKeyHQPKNLCZDLVJOG-UHFFFAOYSA-N
XLogP3.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]octan-4-amine
CID 106023294
3-methoxy-2-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
CID 106187305
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine
CID 114138041
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine
CID 106224886
N-[(2-methyltetrazol-5-yl)methyl]octan-4-amine
CID 107167915
4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pentan-1-amine
CID 54893522
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methoxypentan-2-amine
CID 112669037
N'-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888952
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine
CID 83086754
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]octan-4-amine
CID 103787498
(1R)-1-(4-methylphenyl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 81350265
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine?
The IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine (CID 103781055) is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine.
What is the SMILES notation for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine?
The canonical SMILES for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine is CCCCC(CCC)NCc1cn(C)nc1C(C)C.
What is the InChIKey of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine?
The InChIKey is HQPKNLCZDLVJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-6-8-10-15(9-7-2)17-11-14-12-19(5)18-16(14)13(3)4/h12-13,15,17H,6-11H2,1-5H3.
What are the key properties of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine?
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine has a molecular weight of 265.44 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine is sourced from PubChem (CID 103781055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).