N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine

C17H25N3 — CID 61167489

IUPACN-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine
SMILESCCCC(CCC)NCc1ccccc1-n1cccn1
InChIInChI=1S/C17H25N3/c1-3-8-16(9-4-2)18-14-15-10-5-6-11-17(15)20-13-7-12-19-20/h5-7,10-13,16,18H,3-4,8-9,14H2,1-2H3
InChIKeyIJOLPYUSPFEOTH-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.93
Rot. Bonds8

About N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine

N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine (PubChem CID 61167489) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine.

Molecular Properties

Compound NameN-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine
PubChem CID61167489
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine
SMILESCCCC(CCC)NCc1ccccc1-n1cccn1
InChIInChI=1S/C17H25N3/c1-3-8-16(9-4-2)18-14-15-10-5-6-11-17(15)20-13-7-12-19-20/h5-7,10-13,16,18H,3-4,8-9,14H2,1-2H3
InChIKeyIJOLPYUSPFEOTH-UHFFFAOYSA-N
XLogP3.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine?
The IUPAC name of N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine (CID 61167489) is N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine.
What is the SMILES notation for N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine?
The canonical SMILES for N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine is CCCC(CCC)NCc1ccccc1-n1cccn1.
What is the InChIKey of N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine?
The InChIKey is IJOLPYUSPFEOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-8-16(9-4-2)18-14-15-10-5-6-11-17(15)20-13-7-12-19-20/h5-7,10-13,16,18H,3-4,8-9,14H2,1-2H3.
What are the key properties of N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine?
N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine has a molecular weight of 271.41 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrazol-1-ylphenyl)methyl]heptan-4-amine is sourced from PubChem (CID 61167489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).