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

C15H24ClNO3 — CID 111448535

IUPAC3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCCOc1cc(CNC(C)C(C)CO)cc(Cl)c1OC
InChIInChI=1S/C15H24ClNO3/c1-5-20-14-7-12(6-13(16)15(14)19-4)8-17-11(3)10(2)9-18/h6-7,10-11,17-18H,5,8-9H2,1-4H3
InChIKeyKWPDJMZZKGGDIT-UHFFFAOYSA-N
MW301.81 g/mol
LogP2.85
Rot. Bonds8

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

3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 111448535) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
PubChem CID111448535
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Name3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCCOc1cc(CNC(C)C(C)CO)cc(Cl)c1OC
InChIInChI=1S/C15H24ClNO3/c1-5-20-14-7-12(6-13(16)15(14)19-4)8-17-11(3)10(2)9-18/h6-7,10-11,17-18H,5,8-9H2,1-4H3
InChIKeyKWPDJMZZKGGDIT-UHFFFAOYSA-N
XLogP2.85
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 86849128
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 113240691
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 4727895
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol (CID 111448535) is 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol is CCOc1cc(CNC(C)C(C)CO)cc(Cl)c1OC.
What is the InChIKey of 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is KWPDJMZZKGGDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO3/c1-5-20-14-7-12(6-13(16)15(14)19-4)8-17-11(3)10(2)9-18/h6-7,10-11,17-18H,5,8-9H2,1-4H3.
What are the key properties of 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol has a molecular weight of 301.81 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 111448535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).