1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol

C19H31NO3 — CID 42837575

IUPAC1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(CCC(C)C)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H31NO3/c1-7-19(4,21)14-20(9-8-15(2)3)13-16-10-17(22-5)12-18(11-16)23-6/h7,10-12,15,21H,1,8-9,13-14H2,2-6H3
InChIKeyKHNOSWALEVRJQC-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.49
Rot. Bonds10

About 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol

1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol (PubChem CID 42837575) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol
PubChem CID42837575
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(CCC(C)C)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H31NO3/c1-7-19(4,21)14-20(9-8-15(2)3)13-16-10-17(22-5)12-18(11-16)23-6/h7,10-12,15,21H,1,8-9,13-14H2,2-6H3
InChIKeyKHNOSWALEVRJQC-UHFFFAOYSA-N
XLogP3.49
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-Dimethoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 2842914
N-benzyl-N-(3,5-dimethoxybenzyl)ethanamine
CID 783617
N-(3,5-dimethoxybenzyl)cycloheptanamine
CID 784296
1-(3,5-Dimethoxybenzyl)-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
CID 782186
1-(3,5-Dimethoxybenzyl)azepane
CID 796455
2-[4-(Cyclopropylmethyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol
CID 23724020
Morpholine, 1-(3,5-dimethoxythiobenzoyl)-
CID 3054035
2-[4-Cyclobutyl-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol
CID 23723568
N-(3,5-dimethoxybenzyl)cyclopentanamine
CID 775250
2-[(3-Phenoxybenzyl)(propyl)amino]ethanol
CID 783739
N-benzyl-2-[2-(3-ethoxyphenoxy)ethoxy]-N-methylethanamine
CID 2181587
(3,5-Dimethoxybenzyl)(3-methylcyclopentyl)amine
CID 2845400

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol (CID 42837575) is 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol is C=CC(C)(O)CN(CCC(C)C)Cc1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol?
The InChIKey is KHNOSWALEVRJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-7-19(4,21)14-20(9-8-15(2)3)13-16-10-17(22-5)12-18(11-16)23-6/h7,10-12,15,21H,1,8-9,13-14H2,2-6H3.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol?
1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol has a molecular weight of 321.46 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 42837575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).