3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol

C14H21Cl2NO3 — CID 109379821

IUPAC3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOCC(C)(CCO)NCc1cc(Cl)c(OC)cc1Cl
InChIInChI=1S/C14H21Cl2NO3/c1-14(4-5-18,9-19-2)17-8-10-6-12(16)13(20-3)7-11(10)15/h6-7,17-18H,4-5,8-9H2,1-3H3
InChIKeyKPJZYYDLTDCRND-UHFFFAOYSA-N
MW322.23 g/mol
LogP2.88
Rot. Bonds8

About 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol

3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol (PubChem CID 109379821) has the molecular formula C14H21Cl2NO3 and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
PubChem CID109379821
Molecular FormulaC14H21Cl2NO3
Molecular Weight322.23 g/mol
Exact Mass321.09
IUPAC Name3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOCC(C)(CCO)NCc1cc(Cl)c(OC)cc1Cl
InChIInChI=1S/C14H21Cl2NO3/c1-14(4-5-18,9-19-2)17-8-10-6-12(16)13(20-3)7-11(10)15/h6-7,17-18H,4-5,8-9H2,1-3H3
InChIKeyKPJZYYDLTDCRND-UHFFFAOYSA-N
XLogP2.88
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 111824927
(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 97326368
2-(5-chloro-2-ethyl-4-methoxyphenyl)ethanol
CID 117306101
3-(1H-indol-4-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
CID 111824960
5-chloro-2-(2-hydroxyethyl)-4-methoxyphenol
CID 117291172
N-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 115608043
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
N-(2,6-dichlorophenyl)-2-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]acetamide
CID 111860122
3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 111824912
2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131913
4-[(2,5-dichloro-4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 109379737
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 111967704

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The IUPAC name of 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol (CID 109379821) is 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The canonical SMILES for 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol is COCC(C)(CCO)NCc1cc(Cl)c(OC)cc1Cl.
What is the InChIKey of 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The InChIKey is KPJZYYDLTDCRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO3/c1-14(4-5-18,9-19-2)17-8-10-6-12(16)13(20-3)7-11(10)15/h6-7,17-18H,4-5,8-9H2,1-3H3.
What are the key properties of 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol?
3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol has a molecular weight of 322.23 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichloro-4-methoxyphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 109379821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).