1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol

C16H27NO3 — CID 78820677

IUPAC1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCc1cccc(OCCN(C)CC(O)COC(C)C)c1
InChIInChI=1S/C16H27NO3/c1-13(2)20-12-15(18)11-17(4)8-9-19-16-7-5-6-14(3)10-16/h5-7,10,13,15,18H,8-9,11-12H2,1-4H3
InChIKeyFBXYPDXXNJCBMJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.09
Rot. Bonds9

About 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol

1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 78820677) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol
PubChem CID78820677
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCc1cccc(OCCN(C)CC(O)COC(C)C)c1
InChIInChI=1S/C16H27NO3/c1-13(2)20-12-15(18)11-17(4)8-9-19-16-7-5-6-14(3)10-16/h5-7,10,13,15,18H,8-9,11-12H2,1-4H3
InChIKeyFBXYPDXXNJCBMJ-UHFFFAOYSA-N
XLogP2.09
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 117068437
(2R)-1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 94391448
1-[2-(2-methoxyphenoxy)ethyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 78896461
N-methyl-N-[2-(3-methylphenoxy)ethyl]butan-1-amine
CID 5262030
1-[2-(3-bromophenoxy)ethyl-methylamino]propan-2-ol
CID 55061080
6-methyl-1-(3-methylphenoxy)heptan-3-ol
CID 105085561
2-[[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-methylamino]-N-propan-2-ylacetamide
CID 32531014
1-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18278682
(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 95357888
N,N-dimethyl-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide
CID 78818766
1-(3-methylphenoxy)-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3490148
2-[2-(3-methylphenoxy)ethyl-propan-2-ylamino]ethanol
CID 60691972

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol (CID 78820677) is 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol is Cc1cccc(OCCN(C)CC(O)COC(C)C)c1.
What is the InChIKey of 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is FBXYPDXXNJCBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-13(2)20-12-15(18)11-17(4)8-9-19-16-7-5-6-14(3)10-16/h5-7,10,13,15,18H,8-9,11-12H2,1-4H3.
What are the key properties of 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol?
1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 281.40 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 78820677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).