1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol

C16H27NO4 — CID 61172596

IUPAC1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
SMILESCOc1ccc(C(C)NCC(O)COC(C)C)cc1OC
InChIInChI=1S/C16H27NO4/c1-11(2)21-10-14(18)9-17-12(3)13-6-7-15(19-4)16(8-13)20-5/h6-8,11-12,14,17-18H,9-10H2,1-5H3
InChIKeyVSOOHOQFUFXNGM-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.14
Rot. Bonds9

About 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol

1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 61172596) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID61172596
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
SMILESCOc1ccc(C(C)NCC(O)COC(C)C)cc1OC
InChIInChI=1S/C16H27NO4/c1-11(2)21-10-14(18)9-17-12(3)13-6-7-15(19-4)16(8-13)20-5/h6-8,11-12,14,17-18H,9-10H2,1-5H3
InChIKeyVSOOHOQFUFXNGM-UHFFFAOYSA-N
XLogP2.14
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol
CID 61172770
1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81387448
(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81381416
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
(2S)-1-(2,4-dichlorophenoxy)-3-[[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 31580914
2-[1-(3,4-dimethoxyphenyl)ethylamino]-1-thiophen-3-ylethanol
CID 103717090
N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441990
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 62331698
1-[2-methoxy-4-[1-(propylamino)ethyl]phenoxy]butan-2-ol
CID 60883043
1-[1-(3-chlorophenyl)ethylamino]-3-(2-methoxyphenoxy)propan-2-ol
CID 138960443

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol (CID 61172596) is 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol is COc1ccc(C(C)NCC(O)COC(C)C)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is VSOOHOQFUFXNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-11(2)21-10-14(18)9-17-12(3)13-6-7-15(19-4)16(8-13)20-5/h6-8,11-12,14,17-18H,9-10H2,1-5H3.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol?
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 297.40 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 61172596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).