N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine

C18H27N3 — CID 103135640

IUPACN-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1ccccc1C(C)(C)C
InChIInChI=1S/C18H27N3/c1-6-12-19-17(16-11-13-21(5)20-16)14-9-7-8-10-15(14)18(2,3)4/h7-11,13,17,19H,6,12H2,1-5H3
InChIKeyWGTXMDRXXYHQNJ-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.81
Rot. Bonds5

About N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine

N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 103135640) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID103135640
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC NameN-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1ccccc1C(C)(C)C
InChIInChI=1S/C18H27N3/c1-6-12-19-17(16-11-13-21(5)20-16)14-9-7-8-10-15(14)18(2,3)4/h7-11,13,17,19H,6,12H2,1-5H3
InChIKeyWGTXMDRXXYHQNJ-UHFFFAOYSA-N
XLogP3.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106645666
N-[(1-methylpyrazol-3-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65200285
N-[(1-methylpyrazol-3-yl)-pyrimidin-2-ylmethyl]propan-1-amine
CID 103130771
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82808455
N-[(5-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103131480
N-[(2-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200482
N-[(1-methylindazol-3-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134392
N-[1-benzofuran-2-yl-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 114729081
N-[(2-ethylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135731
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135354
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135352
N-[(2-ethoxyphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200592

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (CID 103135640) is N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccn(C)n1)c1ccccc1C(C)(C)C.
What is the InChIKey of N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is WGTXMDRXXYHQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-6-12-19-17(16-11-13-21(5)20-16)14-9-7-8-10-15(14)18(2,3)4/h7-11,13,17,19H,6,12H2,1-5H3.
What are the key properties of N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 285.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 103135640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).