2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine

C17H29N3 — CID 63787384

IUPAC2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine
SMILESCc1cc(N2CCN(C(C)(C)C)CC2)ccc1CCN
InChIInChI=1S/C17H29N3/c1-14-13-16(6-5-15(14)7-8-18)19-9-11-20(12-10-19)17(2,3)4/h5-6,13H,7-12,18H2,1-4H3
InChIKeyOISMQSHJKRVQLV-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.42
Rot. Bonds3

About 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine

2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine (PubChem CID 63787384) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine
PubChem CID63787384
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine
SMILESCc1cc(N2CCN(C(C)(C)C)CC2)ccc1CCN
InChIInChI=1S/C17H29N3/c1-14-13-16(6-5-15(14)7-8-18)19-9-11-20(12-10-19)17(2,3)4/h5-6,13H,7-12,18H2,1-4H3
InChIKeyOISMQSHJKRVQLV-UHFFFAOYSA-N
XLogP2.42
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3-(Trifluoromethyl)phenyl)piperazine
CID 4296
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
N-(1-ethylpropyl)-3,4-dimethylaniline
CID 91984
LY-165163
CID 121930
1-(1-Naphthyl)piperazine
CID 1342
1-(Naphthalen-2-yl)piperazine
CID 2760172
TFMPP hydrochloride
CID 3084246
1-(1-Naphthyl)piperazine hydrochloride
CID 2737391
Piperazine, 1-phenethyl-4-phenyl-
CID 120540
2-(4-Methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
CID 693288
1-(2,3-Xylyl)piperazine
CID 70541
2-Mepp
CID 91965

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine?
The IUPAC name of 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine (CID 63787384) is 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine.
What is the SMILES notation for 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine?
The canonical SMILES for 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine is Cc1cc(N2CCN(C(C)(C)C)CC2)ccc1CCN.
What is the InChIKey of 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine?
The InChIKey is OISMQSHJKRVQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-14-13-16(6-5-15(14)7-8-18)19-9-11-20(12-10-19)17(2,3)4/h5-6,13H,7-12,18H2,1-4H3.
What are the key properties of 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine?
2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine has a molecular weight of 275.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]ethanamine is sourced from PubChem (CID 63787384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).