4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol

C17H29NO — CID 115217659

IUPAC4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol
SMILESCc1ccc(C(C)(C)C)cc1CN(C)CCCCO
InChIInChI=1S/C17H29NO/c1-14-8-9-16(17(2,3)4)12-15(14)13-18(5)10-6-7-11-19/h8-9,12,19H,6-7,10-11,13H2,1-5H3
InChIKeyZIIHBRRAENFVJU-UHFFFAOYSA-N
MW263.42 g/mol
LogP3.50
Rot. Bonds6

About 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol

4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol (PubChem CID 115217659) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol
PubChem CID115217659
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol
SMILESCc1ccc(C(C)(C)C)cc1CN(C)CCCCO
InChIInChI=1S/C17H29NO/c1-14-8-9-16(17(2,3)4)12-15(14)13-18(5)10-6-7-11-19/h8-9,12,19H,6-7,10-11,13H2,1-5H3
InChIKeyZIIHBRRAENFVJU-UHFFFAOYSA-N
XLogP3.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dimethylphenyl)methyl-methylamino]pentan-1-ol
CID 106547731
N-[(5-tert-butyl-2-methylphenyl)methyl]-N-methylethanamine
CID 115259408
1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263157
N-[(5-tert-butyl-2-methylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139147
3-[(4-tert-butyl-2,6-dimethylphenyl)methyl-methylamino]propan-1-ol
CID 115216933
(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170095
3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119824
4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol
CID 102157123
4-[methyl-[(2,4,6-trimethylphenyl)methyl]amino]butan-1-ol
CID 115217664
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol
CID 102157126
N'-[(4-tert-butyl-2-methylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 115205937

Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol?
The IUPAC name of 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol (CID 115217659) is 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol.
What is the SMILES notation for 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol?
The canonical SMILES for 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol is Cc1ccc(C(C)(C)C)cc1CN(C)CCCCO.
What is the InChIKey of 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol?
The InChIKey is ZIIHBRRAENFVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-14-8-9-16(17(2,3)4)12-15(14)13-18(5)10-6-7-11-19/h8-9,12,19H,6-7,10-11,13H2,1-5H3.
What are the key properties of 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol?
4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol has a molecular weight of 263.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol is sourced from PubChem (CID 115217659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).