1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine

C12H18BrNO3 — CID 117489390

IUPAC1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine
SMILESCOc1cc(CC(C)N)c(OC)c(Br)c1OC
InChIInChI=1S/C12H18BrNO3/c1-7(14)5-8-6-9(15-2)12(17-4)10(13)11(8)16-3/h6-7H,5,14H2,1-4H3
InChIKeyPMLUTLKCKUSETA-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.36
Rot. Bonds5

About 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine

1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine (PubChem CID 117489390) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine
PubChem CID117489390
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine
SMILESCOc1cc(CC(C)N)c(OC)c(Br)c1OC
InChIInChI=1S/C12H18BrNO3/c1-7(14)5-8-6-9(15-2)12(17-4)10(13)11(8)16-3/h6-7H,5,14H2,1-4H3
InChIKeyPMLUTLKCKUSETA-UHFFFAOYSA-N
XLogP2.36
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-chloro-2,5-dimethoxyphenyl)propan-2-amine
CID 169028862
(2R)-1-(5-bromo-2,3-dimethoxyphenyl)propan-2-amine
CID 69396117
1-(2-bromo-3,4-dimethoxyphenyl)propan-2-amine
CID 90237354
1-(4,5-dimethoxy-2,3-dimethylphenyl)propan-2-amine
CID 117320597
1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492453
6-(2-aminopropyl)-2-chloro-3,4-dimethoxyphenol
CID 117366752
1-(3-bromo-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83902061
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
1-(3-chloro-4,5-dimethoxy-2-propan-2-ylphenyl)propan-2-amine
CID 117432479
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
1-(2-bromo-3-methoxy-5-propan-2-ylphenyl)propan-2-amine
CID 117461403

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine (CID 117489390) is 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine is COc1cc(CC(C)N)c(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine?
The InChIKey is PMLUTLKCKUSETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-7(14)5-8-6-9(15-2)12(17-4)10(13)11(8)16-3/h6-7H,5,14H2,1-4H3.
What are the key properties of 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine?
1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine has a molecular weight of 304.18 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine is sourced from PubChem (CID 117489390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).