1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate

C17H20Br3NO3 — CID 170864519

IUPAC1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate
SMILESCOc1ccc(CC(C)N)cc1COc1c(Br)cc(Br)cc1Br.O
InChIInChI=1S/C17H18Br3NO2.H2O/c1-10(21)5-11-3-4-16(22-2)12(6-11)9-23-17-14(19)7-13(18)8-15(17)20;/h3-4,6-8,10H,5,9,21H2,1-2H3;1H2
InChIKeyKZECBQQQNFIRIX-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.63
Rot. Bonds6

About 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate

1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate (PubChem CID 170864519) has the molecular formula C17H20Br3NO3 and a molecular weight of 526.06 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate.

Molecular Properties

Compound Name1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate
PubChem CID170864519
Molecular FormulaC17H20Br3NO3
Molecular Weight526.06 g/mol
Exact Mass522.90
IUPAC Name1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate
SMILESCOc1ccc(CC(C)N)cc1COc1c(Br)cc(Br)cc1Br.O
InChIInChI=1S/C17H18Br3NO2.H2O/c1-10(21)5-11-3-4-16(22-2)12(6-11)9-23-17-14(19)7-13(18)8-15(17)20;/h3-4,6-8,10H,5,9,21H2,1-2H3;1H2
InChIKeyKZECBQQQNFIRIX-UHFFFAOYSA-N
XLogP4.63
TPSA75.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]propan-2-amine
CID 170864749
1-[3-bromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]propan-2-amine
CID 106868969
1-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]propan-2-amine
CID 60906800
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
1-[3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63422291
1-[3-methoxy-4-(methoxymethyl)phenyl]propan-2-amine
CID 117299172
1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
CID 170864443
1-[3-bromo-4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421985
(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
CID 130730966
1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine
CID 104648836
1-[4-[(2-bromophenyl)methoxy]-3,5-difluorophenyl]propan-2-amine
CID 79882528
1-[2-[(4-bromophenyl)methoxy]-5-methoxyphenyl]propan-2-amine
CID 60906463

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate?
The IUPAC name of 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate (CID 170864519) is 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate.
What is the SMILES notation for 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate?
The canonical SMILES for 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate is COc1ccc(CC(C)N)cc1COc1c(Br)cc(Br)cc1Br.O.
What is the InChIKey of 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate?
The InChIKey is KZECBQQQNFIRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br3NO2.H2O/c1-10(21)5-11-3-4-16(22-2)12(6-11)9-23-17-14(19)7-13(18)8-15(17)20;/h3-4,6-8,10H,5,9,21H2,1-2H3;1H2.
What are the key properties of 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate?
1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate has a molecular weight of 526.06 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]propan-2-amine;hydrate is sourced from PubChem (CID 170864519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).