6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol

C24H25Cl2NO2 — CID 58828938

IUPAC6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol
SMILESCc1c(Cl)cc(NCc2cccc(Oc3ccc(C(C)(C)C)cc3)c2)c(O)c1Cl
InChIInChI=1S/C24H25Cl2NO2/c1-15-20(25)13-21(23(28)22(15)26)27-14-16-6-5-7-19(12-16)29-18-10-8-17(9-11-18)24(2,3)4/h5-13,27-28H,14H2,1-4H3
InChIKeyGNAJKYOXAJEIQV-UHFFFAOYSA-N
MW430.38 g/mol
LogP7.71
Rot. Bonds5

About 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol

6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol (PubChem CID 58828938) has the molecular formula C24H25Cl2NO2 and a molecular weight of 430.38 g/mol. Its IUPAC name is 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol.

Molecular Properties

Compound Name6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol
PubChem CID58828938
Molecular FormulaC24H25Cl2NO2
Molecular Weight430.38 g/mol
Exact Mass429.13
IUPAC Name6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol
SMILESCc1c(Cl)cc(NCc2cccc(Oc3ccc(C(C)(C)C)cc3)c2)c(O)c1Cl
InChIInChI=1S/C24H25Cl2NO2/c1-15-20(25)13-21(23(28)22(15)26)27-14-16-6-5-7-19(12-16)29-18-10-8-17(9-11-18)24(2,3)4/h5-13,27-28H,14H2,1-4H3
InChIKeyGNAJKYOXAJEIQV-UHFFFAOYSA-N
XLogP7.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol
CID 160900439
2,3-difluoro-6-[[3-(4-methoxyphenoxy)phenyl]methylamino]phenol
CID 69014436
2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
CID 29266547
1-[3-(3-tert-butylphenoxy)phenyl]-N-methylmethanamine
CID 63942522
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-tetradecylphenoxy)acetamide
CID 101298629
1-tert-butyl-3-(4-tert-butylphenoxy)benzene
CID 58542650
N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 39432297
(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 101298579
1-[3-(4-tert-butyl-2-methylphenoxy)phenyl]-N-methylmethanamine
CID 63942716
ethane;3-methyl-N-[(3-phenoxyphenyl)methyl]pyridin-4-amine
CID 156742499
N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726041
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-nonylphenoxy)propanamide
CID 101298681

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol?
The IUPAC name of 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol (CID 58828938) is 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol.
What is the SMILES notation for 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol?
The canonical SMILES for 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol is Cc1c(Cl)cc(NCc2cccc(Oc3ccc(C(C)(C)C)cc3)c2)c(O)c1Cl.
What is the InChIKey of 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol?
The InChIKey is GNAJKYOXAJEIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO2/c1-15-20(25)13-21(23(28)22(15)26)27-14-16-6-5-7-19(12-16)29-18-10-8-17(9-11-18)24(2,3)4/h5-13,27-28H,14H2,1-4H3.
What are the key properties of 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol?
6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol has a molecular weight of 430.38 g/mol, XLogP of 7.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol is sourced from PubChem (CID 58828938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).