4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol

C20H25Cl2NO2 — CID 71276995

IUPAC4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol
SMILESCOc1cc(CCC(C)NC(C)(C)c2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C20H25Cl2NO2/c1-13(5-6-14-7-10-18(24)19(11-14)25-4)23-20(2,3)15-8-9-16(21)17(22)12-15/h7-13,23-24H,5-6H2,1-4H3
InChIKeyXPHRCUXYLRHZFQ-UHFFFAOYSA-N
MW382.33 g/mol
LogP5.55
Rot. Bonds7

About 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol

4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol (PubChem CID 71276995) has the molecular formula C20H25Cl2NO2 and a molecular weight of 382.33 g/mol. Its IUPAC name is 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol
PubChem CID71276995
Molecular FormulaC20H25Cl2NO2
Molecular Weight382.33 g/mol
Exact Mass381.13
IUPAC Name4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol
SMILESCOc1cc(CCC(C)NC(C)(C)c2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C20H25Cl2NO2/c1-13(5-6-14-7-10-18(24)19(11-14)25-4)23-20(2,3)15-8-9-16(21)17(22)12-15/h7-13,23-24H,5-6H2,1-4H3
InChIKeyXPHRCUXYLRHZFQ-UHFFFAOYSA-N
XLogP5.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol
CID 71276956
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol;ethane
CID 144539772
2-methoxy-4-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
CID 71277050
4-[5-(4-tert-butylphenyl)-3-methylpentyl]-2-methoxyphenol;methane
CID 161393125
4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol
CID 170737289
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
CID 144539777
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
4-(4-chloro-3-methoxyphenyl)-N-propylbutan-2-amine
CID 79698312

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol?
The IUPAC name of 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol (CID 71276995) is 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol?
The canonical SMILES for 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol is COc1cc(CCC(C)NC(C)(C)c2ccc(Cl)c(Cl)c2)ccc1O.
What is the InChIKey of 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol?
The InChIKey is XPHRCUXYLRHZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO2/c1-13(5-6-14-7-10-18(24)19(11-14)25-4)23-20(2,3)15-8-9-16(21)17(22)12-15/h7-13,23-24H,5-6H2,1-4H3.
What are the key properties of 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol?
4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol has a molecular weight of 382.33 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol is sourced from PubChem (CID 71276995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).