1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine

C17H28N2 — CID 58816228

IUPAC1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine
SMILESCc1cc(CN2CCN(C)CC2)ccc1C(C)(C)C
InChIInChI=1S/C17H28N2/c1-14-12-15(6-7-16(14)17(2,3)4)13-19-10-8-18(5)9-11-19/h6-7,12H,8-11,13H2,1-5H3
InChIKeyKXYVGZIWEVGQCN-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.04
Rot. Bonds2

About 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine

1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine (PubChem CID 58816228) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine
PubChem CID58816228
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine
SMILESCc1cc(CN2CCN(C)CC2)ccc1C(C)(C)C
InChIInChI=1S/C17H28N2/c1-14-12-15(6-7-16(14)17(2,3)4)13-19-10-8-18(5)9-11-19/h6-7,12H,8-11,13H2,1-5H3
InChIKeyKXYVGZIWEVGQCN-UHFFFAOYSA-N
XLogP3.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane
CID 132917367
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
N,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67106005
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213
N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 112721064
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 143655275
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine (CID 58816228) is 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine is Cc1cc(CN2CCN(C)CC2)ccc1C(C)(C)C.
What is the InChIKey of 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine?
The InChIKey is KXYVGZIWEVGQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-14-12-15(6-7-16(14)17(2,3)4)13-19-10-8-18(5)9-11-19/h6-7,12H,8-11,13H2,1-5H3.
What are the key properties of 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine?
1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine has a molecular weight of 260.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 58816228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).