1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol

C14H22ClNO3 — CID 119128569

IUPAC1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
SMILESCCOc1cc(CNCC(C)(C)O)cc(Cl)c1OC
InChIInChI=1S/C14H22ClNO3/c1-5-19-12-7-10(6-11(15)13(12)18-4)8-16-9-14(2,3)17/h6-7,16-17H,5,8-9H2,1-4H3
InChIKeyVNSOQHKLTUSRAP-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.61
Rot. Bonds7

About 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol

1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol (PubChem CID 119128569) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
PubChem CID119128569
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
SMILESCCOc1cc(CNCC(C)(C)O)cc(Cl)c1OC
InChIInChI=1S/C14H22ClNO3/c1-5-19-12-7-10(6-11(15)13(12)18-4)8-16-9-14(2,3)17/h6-7,16-17H,5,8-9H2,1-4H3
InChIKeyVNSOQHKLTUSRAP-UHFFFAOYSA-N
XLogP2.61
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629
1-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128562
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332519
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
[2-[[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 110906112
1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol
CID 111121700
(1R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 7311622
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718935

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol (CID 119128569) is 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol is CCOc1cc(CNCC(C)(C)O)cc(Cl)c1OC.
What is the InChIKey of 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol?
The InChIKey is VNSOQHKLTUSRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-5-19-12-7-10(6-11(15)13(12)18-4)8-16-9-14(2,3)17/h6-7,16-17H,5,8-9H2,1-4H3.
What are the key properties of 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol?
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol has a molecular weight of 287.79 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 119128569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).