4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine

C18H27N3 — CID 79230814

IUPAC4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine
SMILESCc1cccc(CCC(C)NCc2c(C)nn(C)c2C)c1
InChIInChI=1S/C18H27N3/c1-13-7-6-8-17(11-13)10-9-14(2)19-12-18-15(3)20-21(5)16(18)4/h6-8,11,14,19H,9-10,12H2,1-5H3
InChIKeyWEEHHEMJFFQUEH-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.46
Rot. Bonds6

About 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine

4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine (PubChem CID 79230814) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine
PubChem CID79230814
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine
SMILESCc1cccc(CCC(C)NCc2c(C)nn(C)c2C)c1
InChIInChI=1S/C18H27N3/c1-13-7-6-8-17(11-13)10-9-14(2)19-12-18-15(3)20-21(5)16(18)4/h6-8,11,14,19H,9-10,12H2,1-5H3
InChIKeyWEEHHEMJFFQUEH-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
N-[(2-ethylphenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 64680088
4-(3-methylphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butan-2-amine
CID 63332236
1-(2,4-dimethylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 60945720
4-(3-methylphenyl)-N-(pyridin-2-ylmethyl)butan-2-amine
CID 61171888
N-(furan-3-ylmethyl)-4-(3-methylphenyl)butan-2-amine
CID 115711448
1-(3-methylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
CID 75423044
(1R)-1-(3-methylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
CID 97318747
1-(3-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 105090783
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine
CID 43695533

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine (CID 79230814) is 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine is Cc1cccc(CCC(C)NCc2c(C)nn(C)c2C)c1.
What is the InChIKey of 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine?
The InChIKey is WEEHHEMJFFQUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-13-7-6-8-17(11-13)10-9-14(2)19-12-18-15(3)20-21(5)16(18)4/h6-8,11,14,19H,9-10,12H2,1-5H3.
What are the key properties of 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine?
4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine has a molecular weight of 285.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 79230814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).