(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine

C15H25BrN2O4 — CID 129315431

IUPAC(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
SMILESCC(C)[C@H](N)C(=O)O.COc1cc(CCN)c(OC)cc1Br
InChIInChI=1S/C10H14BrNO2.C5H11NO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12;1-3(2)4(6)5(7)8/h5-6H,3-4,12H2,1-2H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyBAYNIRVWRCUEAP-VWMHFEHESA-N
MW377.28 g/mol
LogP2.02
Rot. Bonds6

About (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine

(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine (PubChem CID 129315431) has the molecular formula C15H25BrN2O4 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
PubChem CID129315431
Molecular FormulaC15H25BrN2O4
Molecular Weight377.28 g/mol
Exact Mass376.10
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
SMILESCC(C)[C@H](N)C(=O)O.COc1cc(CCN)c(OC)cc1Br
InChIInChI=1S/C10H14BrNO2.C5H11NO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12;1-3(2)4(6)5(7)8/h5-6H,3-4,12H2,1-2H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyBAYNIRVWRCUEAP-VWMHFEHESA-N
XLogP2.02
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one
CID 171534658
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine
CID 71236329
2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493482
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
CID 43249544
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine (CID 129315431) is (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine is CC(C)[C@H](N)C(=O)O.COc1cc(CCN)c(OC)cc1Br.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
The InChIKey is BAYNIRVWRCUEAP-VWMHFEHESA-N. The full InChI is InChI=1S/C10H14BrNO2.C5H11NO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12;1-3(2)4(6)5(7)8/h5-6H,3-4,12H2,1-2H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine has a molecular weight of 377.28 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 129315431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).