N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine

C15H29N3 — CID 43778077

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C15H29N3/c1-6-7-8-9-13(2)16-10-14-11-17-18(12-14)15(3,4)5/h11-13,16H,6-10H2,1-5H3
InChIKeyZWMVZLDICXNHDD-UHFFFAOYSA-N
MW251.42 g/mol
LogP3.70
Rot. Bonds7

About N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine

N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine (PubChem CID 43778077) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine
PubChem CID43778077
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C15H29N3/c1-6-7-8-9-13(2)16-10-14-11-17-18(12-14)15(3,4)5/h11-13,16H,6-10H2,1-5H3
InChIKeyZWMVZLDICXNHDD-UHFFFAOYSA-N
XLogP3.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 53.70
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-[(1-tert-butylpyrazol-4-yl)methyl]pentan-2-amine
CID 43757996
N-[(1-tert-butylpyrazol-4-yl)methyl]-6-methylheptan-2-amine
CID 43769272
N-[(1-tert-butylpyrazol-4-yl)methyl]pent-4-yn-2-amine
CID 115660312
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688222
N-[(1-tert-butylpyrazol-4-yl)methyl]but-3-en-2-amine
CID 115691049
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)propan-2-amine
CID 43779764
2-[(1-tert-butylpyrazol-4-yl)methylamino]-N-ethylpropanamide
CID 43778264
N-[(1-phenylpyrazol-4-yl)methyl]hexan-2-amine
CID 62196925
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 60946182
2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentan-1-ol
CID 61247444
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 81402195
(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 78978020

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine (CID 43778077) is N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1cnn(C(C)(C)C)c1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine?
The InChIKey is ZWMVZLDICXNHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-6-7-8-9-13(2)16-10-14-11-17-18(12-14)15(3,4)5/h11-13,16H,6-10H2,1-5H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine?
N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine has a molecular weight of 251.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrazol-4-yl)methyl]heptan-2-amine is sourced from PubChem (CID 43778077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).