1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol

C18H31NO3 — CID 46006960

IUPAC1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
SMILESCCC(O)CN(CCC(C)C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H31NO3/c1-6-16(20)13-19(10-9-14(2)3)12-15-7-8-17(21-4)18(11-15)22-5/h7-8,11,14,16,20H,6,9-10,12-13H2,1-5H3
InChIKeyBWPPXPDGNITMLS-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.32
Rot. Bonds10

About 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol

1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol (PubChem CID 46006960) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
PubChem CID46006960
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
SMILESCCC(O)CN(CCC(C)C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H31NO3/c1-6-16(20)13-19(10-9-14(2)3)12-15-7-8-17(21-4)18(11-15)22-5/h7-8,11,14,16,20H,6,9-10,12-13H2,1-5H3
InChIKeyBWPPXPDGNITMLS-UHFFFAOYSA-N
XLogP3.32
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93161148
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
CID 93160830
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93160858
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylpropan-2-ol
CID 24714459
1-[benzyl(methyl)amino]-3-[(3,4-dimethoxyphenyl)methyl-ethylamino]propan-2-ol
CID 47092518
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93161092
(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93160644
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
3-[(3,4-dimethoxyphenyl)methyl]pentan-2-ol
CID 79422765
1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46006854

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol (CID 46006960) is 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol is CCC(O)CN(CCC(C)C)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol?
The InChIKey is BWPPXPDGNITMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-6-16(20)13-19(10-9-14(2)3)12-15-7-8-17(21-4)18(11-15)22-5/h7-8,11,14,16,20H,6,9-10,12-13H2,1-5H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol?
1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol has a molecular weight of 309.45 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol is sourced from PubChem (CID 46006960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).