(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine

C13H20BrNO2 — CID 82759031

IUPAC(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
SMILESCCOc1cc(Br)c([C@H](N)CC)cc1OCC
InChIInChI=1S/C13H20BrNO2/c1-4-11(15)9-7-12(16-5-2)13(17-6-3)8-10(9)14/h7-8,11H,4-6,15H2,1-3H3/t11-/m1/s1
InChIKeyZZKCREIEOIYCBY-LLVKDONJSA-N
MW302.21 g/mol
LogP3.66
Rot. Bonds6

About (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine

(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine (PubChem CID 82759031) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
PubChem CID82759031
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
SMILESCCOc1cc(Br)c([C@H](N)CC)cc1OCC
InChIInChI=1S/C13H20BrNO2/c1-4-11(15)9-7-12(16-5-2)13(17-6-3)8-10(9)14/h7-8,11H,4-6,15H2,1-3H3/t11-/m1/s1
InChIKeyZZKCREIEOIYCBY-LLVKDONJSA-N
XLogP3.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethanamine
CID 4661374
1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene
CID 63433283
1-bromo-2-(1-bromo-2,2-difluoroethyl)-4,5-diethoxybenzene
CID 103514520
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(2-bromo-4,5-diethoxyphenyl)-thiophen-2-ylmethanamine
CID 43464721
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene
CID 63432715
1-bromo-4,5-diethoxy-2-iodobenzene
CID 81479058
1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
CID 63441595
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
(4-bromo-2,5-diethoxyphenyl)-cyclopropylmethanamine
CID 4683614
(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171198881

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine?
The IUPAC name of (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine (CID 82759031) is (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine.
What is the SMILES notation for (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine?
The canonical SMILES for (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine is CCOc1cc(Br)c([C@H](N)CC)cc1OCC.
What is the InChIKey of (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine?
The InChIKey is ZZKCREIEOIYCBY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-4-11(15)9-7-12(16-5-2)13(17-6-3)8-10(9)14/h7-8,11H,4-6,15H2,1-3H3/t11-/m1/s1.
What are the key properties of (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine?
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine has a molecular weight of 302.21 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine is sourced from PubChem (CID 82759031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).