4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine

C19H33NO — CID 117471026

IUPAC4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine
SMILESCOc1ccc(C(C)(C)CC(C)(C)C)cc1CCCCN
InChIInChI=1S/C19H33NO/c1-18(2,3)14-19(4,5)16-10-11-17(21-6)15(13-16)9-7-8-12-20/h10-11,13H,7-9,12,14,20H2,1-6H3
InChIKeyXFVWAQJIOXRTES-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.69
Rot. Bonds7

About 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine

4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine (PubChem CID 117471026) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine
PubChem CID117471026
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine
SMILESCOc1ccc(C(C)(C)CC(C)(C)C)cc1CCCCN
InChIInChI=1S/C19H33NO/c1-18(2,3)14-19(4,5)16-10-11-17(21-6)15(13-16)9-7-8-12-20/h10-11,13H,7-9,12,14,20H2,1-6H3
InChIKeyXFVWAQJIOXRTES-UHFFFAOYSA-N
XLogP4.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.69
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-(5-tert-butyl-2-methoxyphenyl)butan-1-amine
CID 93185561
O-[2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]hydroxylamine
CID 117448513
1-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-ol
CID 117446796
1-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine;hydrochloride
CID 170890567
4-(5-tert-butyl-2-ethoxyphenyl)butan-1-amine
CID 83935499
2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-1-amine
CID 117445044
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine
CID 115201190
3-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 55267312
(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
3-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-amine
CID 84681019
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945
5-(5-tert-butyl-2-methoxyphenyl)-N-ethylpentan-1-amine
CID 70956835

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine?
The IUPAC name of 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine (CID 117471026) is 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine?
The canonical SMILES for 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine is COc1ccc(C(C)(C)CC(C)(C)C)cc1CCCCN.
What is the InChIKey of 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine?
The InChIKey is XFVWAQJIOXRTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-18(2,3)14-19(4,5)16-10-11-17(21-6)15(13-16)9-7-8-12-20/h10-11,13H,7-9,12,14,20H2,1-6H3.
What are the key properties of 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine?
4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine has a molecular weight of 291.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine is sourced from PubChem (CID 117471026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).