[1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine

C16H27N3 — CID 80504410

IUPAC[1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
SMILESCc1ccc(C(C)N2CCN(C)CC2CN)c(C)c1
InChIInChI=1S/C16H27N3/c1-12-5-6-16(13(2)9-12)14(3)19-8-7-18(4)11-15(19)10-17/h5-6,9,14-15H,7-8,10-11,17H2,1-4H3
InChIKeyPELSTHUVCBYIDG-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.94
Rot. Bonds3

About [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine

[1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine (PubChem CID 80504410) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
PubChem CID80504410
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name[1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
SMILESCc1ccc(C(C)N2CCN(C)CC2CN)c(C)c1
InChIInChI=1S/C16H27N3/c1-12-5-6-16(13(2)9-12)14(3)19-8-7-18(4)11-15(19)10-17/h5-6,9,14-15H,7-8,10-11,17H2,1-4H3
InChIKeyPELSTHUVCBYIDG-UHFFFAOYSA-N
XLogP1.94
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine (CID 80504410) is [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine is Cc1ccc(C(C)N2CCN(C)CC2CN)c(C)c1.
What is the InChIKey of [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
The InChIKey is PELSTHUVCBYIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-12-5-6-16(13(2)9-12)14(3)19-8-7-18(4)11-15(19)10-17/h5-6,9,14-15H,7-8,10-11,17H2,1-4H3.
What are the key properties of [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
[1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine has a molecular weight of 261.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80504410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).