4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine

C16H27NO — CID 95460977

IUPAC4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
SMILESCOc1c(CCCCN)cc(C)cc1C(C)(C)C
InChIInChI=1S/C16H27NO/c1-12-10-13(8-6-7-9-17)15(18-5)14(11-12)16(2,3)4/h10-11H,6-9,17H2,1-5H3
InChIKeyBUDUPMVMQJATGF-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.58
Rot. Bonds5

About 4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine

4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine (PubChem CID 95460977) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
PubChem CID95460977
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
SMILESCOc1c(CCCCN)cc(C)cc1C(C)(C)C
InChIInChI=1S/C16H27NO/c1-12-10-13(8-6-7-9-17)15(18-5)14(11-12)16(2,3)4/h10-11H,6-9,17H2,1-5H3
InChIKeyBUDUPMVMQJATGF-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

4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
CID 117396648
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-N-methylethanamine
CID 95452310
N-(3-aminopropyl)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetamide
CID 57308752
4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine
CID 117377717
5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol
CID 83943010
4-amino-1-(3-tert-butyl-2-methoxy-5-methylphenyl)heptan-3-ol
CID 83943004
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
CID 117452182
4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine
CID 117398141
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
CID 117407119
3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine
CID 21497981

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine?
The IUPAC name of 4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine (CID 95460977) is 4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine is COc1c(CCCCN)cc(C)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine?
The InChIKey is BUDUPMVMQJATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12-10-13(8-6-7-9-17)15(18-5)14(11-12)16(2,3)4/h10-11H,6-9,17H2,1-5H3.
What are the key properties of 4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine?
4-(3-tert-butyl-2-methoxy-5-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-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine is sourced from PubChem (CID 95460977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).