4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine

C16H27NO — CID 117377717

IUPAC4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine
SMILESCOc1cc(CCCCN)c(C)cc1C(C)(C)C
InChIInChI=1S/C16H27NO/c1-12-10-14(16(2,3)4)15(18-5)11-13(12)8-6-7-9-17/h10-11H,6-9,17H2,1-5H3
InChIKeyFKYCYHYCJQIGAE-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.58
Rot. Bonds5

About 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine

4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine (PubChem CID 117377717) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine
PubChem CID117377717
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine
SMILESCOc1cc(CCCCN)c(C)cc1C(C)(C)C
InChIInChI=1S/C16H27NO/c1-12-10-14(16(2,3)4)15(18-5)11-13(12)8-6-7-9-17/h10-11H,6-9,17H2,1-5H3
InChIKeyFKYCYHYCJQIGAE-UHFFFAOYSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.58
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

6-(4-methoxy-2,5-dimethylphenyl)hexan-1-amine
CID 96595185
5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile
CID 98017001
2-(4-tert-butyl-5-ethoxy-2-methylphenyl)ethanamine
CID 170888098
4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
CID 96662662
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
4-(5-tert-butyl-2-methoxyphenyl)butan-1-amine
CID 93185561
3-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284469
4-tert-butyl-5-methoxy-2-methylaniline
CID 59687322
2-(5-tert-butyl-4-methoxy-2-methylphenyl)acetamide
CID 82496629
4-(5-methoxy-2-methylphenyl)butan-1-amine
CID 66581549
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine?
The IUPAC name of 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine (CID 117377717) is 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine is COc1cc(CCCCN)c(C)cc1C(C)(C)C.
What is the InChIKey of 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine?
The InChIKey is FKYCYHYCJQIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12-10-14(16(2,3)4)15(18-5)11-13(12)8-6-7-9-17/h10-11H,6-9,17H2,1-5H3.
What are the key properties of 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine?
4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine is sourced from PubChem (CID 117377717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).