3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline

C15H22N4 — CID 103003394

IUPAC3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline
SMILESCC(c1cccc(N)c1)N(C)CCc1ccnn1C
InChIInChI=1S/C15H22N4/c1-12(13-5-4-6-14(16)11-13)18(2)10-8-15-7-9-17-19(15)3/h4-7,9,11-12H,8,10,16H2,1-3H3
InChIKeyQJDQXNFYUKSFSW-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.24
Rot. Bonds5

About 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline

3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline (PubChem CID 103003394) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline.

Molecular Properties

Compound Name3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline
PubChem CID103003394
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline
SMILESCC(c1cccc(N)c1)N(C)CCc1ccnn1C
InChIInChI=1S/C15H22N4/c1-12(13-5-4-6-14(16)11-13)18(2)10-8-15-7-9-17-19(15)3/h4-7,9,11-12H,8,10,16H2,1-3H3
InChIKeyQJDQXNFYUKSFSW-UHFFFAOYSA-N
XLogP2.24
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline?
The IUPAC name of 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline (CID 103003394) is 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline.
What is the SMILES notation for 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline?
The canonical SMILES for 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline is CC(c1cccc(N)c1)N(C)CCc1ccnn1C.
What is the InChIKey of 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline?
The InChIKey is QJDQXNFYUKSFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-12(13-5-4-6-14(16)11-13)18(2)10-8-15-7-9-17-19(15)3/h4-7,9,11-12H,8,10,16H2,1-3H3.
What are the key properties of 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline?
3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline has a molecular weight of 258.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline is sourced from PubChem (CID 103003394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).