3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine

C12H16N4 — CID 80681228

IUPAC3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
SMILESCn1cc(CCNc2cccc(N)c2)cn1
InChIInChI=1S/C12H16N4/c1-16-9-10(8-15-16)5-6-14-12-4-2-3-11(13)7-12/h2-4,7-9,14H,5-6,13H2,1H3
InChIKeyYVEHPMXCLCVKCV-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.66
Rot. Bonds4

About 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine

3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine (PubChem CID 80681228) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
PubChem CID80681228
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
SMILESCn1cc(CCNc2cccc(N)c2)cn1
InChIInChI=1S/C12H16N4/c1-16-9-10(8-15-16)5-6-14-12-4-2-3-11(13)7-12/h2-4,7-9,14H,5-6,13H2,1H3
InChIKeyYVEHPMXCLCVKCV-UHFFFAOYSA-N
XLogP1.66
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103015173
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylaniline
CID 103000802
3-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80681451
3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688607
3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103747961
2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 80681465
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
3-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 104540597
3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 113392755
4-[2-(1-methylpyrazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 80681842
3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline
CID 103020270
4-amino-N-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80681461

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine (CID 80681228) is 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine is Cn1cc(CCNc2cccc(N)c2)cn1.
What is the InChIKey of 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine?
The InChIKey is YVEHPMXCLCVKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-16-9-10(8-15-16)5-6-14-12-4-2-3-11(13)7-12/h2-4,7-9,14H,5-6,13H2,1H3.
What are the key properties of 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine?
3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine has a molecular weight of 216.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 80681228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).