1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol

C12H19BrN2O2 — CID 115121601

IUPAC1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(Br)cc1CCNCC(O)CN
InChIInChI=1S/C12H19BrN2O2/c1-17-12-3-2-10(13)6-9(12)4-5-15-8-11(16)7-14/h2-3,6,11,15-16H,4-5,7-8,14H2,1H3
InChIKeyJTHMIWCGBHIOBA-UHFFFAOYSA-N
MW303.20 g/mol
LogP0.91
Rot. Bonds7

About 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol

1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol (PubChem CID 115121601) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol
PubChem CID115121601
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(Br)cc1CCNCC(O)CN
InChIInChI=1S/C12H19BrN2O2/c1-17-12-3-2-10(13)6-9(12)4-5-15-8-11(16)7-14/h2-3,6,11,15-16H,4-5,7-8,14H2,1H3
InChIKeyJTHMIWCGBHIOBA-UHFFFAOYSA-N
XLogP0.91
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol
CID 115121662
2-[[2-(5-bromo-2-methoxyphenyl)ethylamino]methyl]-3-methylbutan-1-ol
CID 115252199
2-(aminomethyl)-N-[2-(5-bromo-2-methoxyphenyl)ethyl]butanamide
CID 115187049
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
6-(5-bromo-2-methoxyphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65308860
3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119678
3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol
CID 115122353
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203177
3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
CID 115123097
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532
4-amino-N-[2-(5-bromo-2-methoxyphenyl)ethyl]pentanamide
CID 115156776

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol (CID 115121601) is 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol is COc1ccc(Br)cc1CCNCC(O)CN.
What is the InChIKey of 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is JTHMIWCGBHIOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-17-12-3-2-10(13)6-9(12)4-5-15-8-11(16)7-14/h2-3,6,11,15-16H,4-5,7-8,14H2,1H3.
What are the key properties of 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol?
1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 303.20 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 115121601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).