3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol

C15H25NO2 — CID 111824927

IUPAC3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOCC(C)(CCO)NCc1ccc(C)cc1C
InChIInChI=1S/C15H25NO2/c1-12-5-6-14(13(2)9-12)10-16-15(3,7-8-17)11-18-4/h5-6,9,16-17H,7-8,10-11H2,1-4H3
InChIKeyMNSQXKVSKGKPQT-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.18
Rot. Bonds7

About 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol

3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol (PubChem CID 111824927) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
PubChem CID111824927
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOCC(C)(CCO)NCc1ccc(C)cc1C
InChIInChI=1S/C15H25NO2/c1-12-5-6-14(13(2)9-12)10-16-15(3,7-8-17)11-18-4/h5-6,9,16-17H,7-8,10-11H2,1-4H3
InChIKeyMNSQXKVSKGKPQT-UHFFFAOYSA-N
XLogP2.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 97326368
N-[(2,4-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 16774947
3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 109379821
3-(1H-indol-4-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
CID 111824960
4-methoxy-3-methyl-3-[(3-phenylphenyl)methylamino]butan-1-ol
CID 111825010
3-[(2,4-dimethylphenyl)methylamino]-3-methylbutanamide
CID 106095989
(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
CID 97086982
5-[(2,4-dimethylphenyl)methylamino]-2,2-dimethylpentan-1-ol
CID 111467465
3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 111824912
2-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)benzamide
CID 110002765
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3,4-dimethylbenzamide
CID 110003023
4-methoxy-3-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylamino]butan-1-ol
CID 111860090

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol (CID 111824927) is 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol is COCC(C)(CCO)NCc1ccc(C)cc1C.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The InChIKey is MNSQXKVSKGKPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-12-5-6-14(13(2)9-12)10-16-15(3,7-8-17)11-18-4/h5-6,9,16-17H,7-8,10-11H2,1-4H3.
What are the key properties of 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol has a molecular weight of 251.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 111824927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).