1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

C16H23N3 — CID 80682865

IUPAC1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCc1ccc(C(C)NCCc2cnn(C)c2)cc1C
InChIInChI=1S/C16H23N3/c1-12-5-6-16(9-13(12)2)14(3)17-8-7-15-10-18-19(4)11-15/h5-6,9-11,14,17H,7-8H2,1-4H3
InChIKeyAWGXALBYLGRYGN-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.93
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (PubChem CID 80682865) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
PubChem CID80682865
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCc1ccc(C(C)NCCc2cnn(C)c2)cc1C
InChIInChI=1S/C16H23N3/c1-12-5-6-16(9-13(12)2)14(3)17-8-7-15-10-18-19(4)11-15/h5-6,9-11,14,17H,7-8H2,1-4H3
InChIKeyAWGXALBYLGRYGN-UHFFFAOYSA-N
XLogP2.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682464
1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682809
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
1-(4-chloro-3-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 82994452
(1R)-1-(4-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001765
N-[2-(1-methylpyrazol-4-yl)ethyl]-1-(2,4,6-trimethylphenyl)ethanamine
CID 80682119
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001791
[4-[1-[2-(1-methylpyrazol-4-yl)ethylamino]ethyl]phenyl]urea
CID 80685837
1-(2-methoxy-5-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682010
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pentan-2-amine
CID 103015314
3-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 80689060
2-[2-(1-methylpyrazol-4-yl)ethylamino]propan-1-ol
CID 103000884

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (CID 80682865) is 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is Cc1ccc(C(C)NCCc2cnn(C)c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The InChIKey is AWGXALBYLGRYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12-5-6-16(9-13(12)2)14(3)17-8-7-15-10-18-19(4)11-15/h5-6,9-11,14,17H,7-8H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine has a molecular weight of 257.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 80682865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).