4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol

C19H22Cl3NO3 — CID 66530581

IUPAC4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
SMILESCOc1cc(CNCCCCO)c(Cl)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl3NO3/c1-25-18-9-14(11-23-6-2-3-7-24)16(21)10-19(18)26-12-13-4-5-15(20)17(22)8-13/h4-5,8-10,23-24H,2-3,6-7,11-12H2,1H3
InChIKeyFTRLEAFQGYLKBT-UHFFFAOYSA-N
MW418.75 g/mol
LogP5.10
Rot. Bonds10

About 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol

4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol (PubChem CID 66530581) has the molecular formula C19H22Cl3NO3 and a molecular weight of 418.75 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
PubChem CID66530581
Molecular FormulaC19H22Cl3NO3
Molecular Weight418.75 g/mol
Exact Mass417.07
IUPAC Name4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
SMILESCOc1cc(CNCCCCO)c(Cl)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl3NO3/c1-25-18-9-14(11-23-6-2-3-7-24)16(21)10-19(18)26-12-13-4-5-15(20)17(22)8-13/h4-5,8-10,23-24H,2-3,6-7,11-12H2,1H3
InChIKeyFTRLEAFQGYLKBT-UHFFFAOYSA-N
XLogP5.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.75
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66533528
2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 66537729
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66537683
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66529148
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66532143
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
2-[2-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537265
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol
CID 4719844
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529982
N'-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4722426

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol?
The IUPAC name of 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol (CID 66530581) is 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol is COc1cc(CNCCCCO)c(Cl)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol?
The InChIKey is FTRLEAFQGYLKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl3NO3/c1-25-18-9-14(11-23-6-2-3-7-24)16(21)10-19(18)26-12-13-4-5-15(20)17(22)8-13/h4-5,8-10,23-24H,2-3,6-7,11-12H2,1H3.
What are the key properties of 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol?
4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol has a molecular weight of 418.75 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol is sourced from PubChem (CID 66530581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).