N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine

C19H22BrCl2NO2 — CID 17155585

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
SMILESCCOc1cc(CNC(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H22BrCl2NO2/c1-4-24-18-8-13(10-23-12(2)3)7-16(20)19(18)25-11-14-5-6-15(21)9-17(14)22/h5-9,12,23H,4,10-11H2,1-3H3
InChIKeyNFNOSRWUGDEKOF-UHFFFAOYSA-N
MW447.20 g/mol
LogP6.23
Rot. Bonds8

About N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine (PubChem CID 17155585) has the molecular formula C19H22BrCl2NO2 and a molecular weight of 447.20 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
PubChem CID17155585
Molecular FormulaC19H22BrCl2NO2
Molecular Weight447.20 g/mol
Exact Mass445.02
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
SMILESCCOc1cc(CNC(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H22BrCl2NO2/c1-4-24-18-8-13(10-23-12(2)3)7-16(20)19(18)25-11-14-5-6-15(21)9-17(14)22/h5-9,12,23H,4,10-11H2,1-3H3
InChIKeyNFNOSRWUGDEKOF-UHFFFAOYSA-N
XLogP6.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.20
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 4715538
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium
CID 2200478
2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527607

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine (CID 17155585) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine is CCOc1cc(CNC(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine?
The InChIKey is NFNOSRWUGDEKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrCl2NO2/c1-4-24-18-8-13(10-23-12(2)3)7-16(20)19(18)25-11-14-5-6-15(21)9-17(14)22/h5-9,12,23H,4,10-11H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine has a molecular weight of 447.20 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 17155585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).