2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol

C13H20BrNO3 — CID 65312603

IUPAC2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
SMILESCCCOc1ccc(Br)cc1CNC(CO)CO
InChIInChI=1S/C13H20BrNO3/c1-2-5-18-13-4-3-11(14)6-10(13)7-15-12(8-16)9-17/h3-4,6,12,15-17H,2,5,7-9H2,1H3
InChIKeyKZVRSVYSPQJDIP-UHFFFAOYSA-N
MW318.21 g/mol
LogP1.68
Rot. Bonds8

About 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol

2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol (PubChem CID 65312603) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
PubChem CID65312603
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
SMILESCCCOc1ccc(Br)cc1CNC(CO)CO
InChIInChI=1S/C13H20BrNO3/c1-2-5-18-13-4-3-11(14)6-10(13)7-15-12(8-16)9-17/h3-4,6,12,15-17H,2,5,7-9H2,1H3
InChIKeyKZVRSVYSPQJDIP-UHFFFAOYSA-N
XLogP1.68
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047756
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63453722
N-[(5-bromo-2-propoxyphenyl)methyl]hexan-2-amine
CID 63479004
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
2-[(5-bromo-2-propoxyphenyl)methylamino]-2-ethylbutan-1-ol
CID 62518917
[1-[(5-bromo-2-propoxyphenyl)methylamino]cyclohexyl]methanol
CID 62520098
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114465957
1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine
CID 82712779
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200
(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726356

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol (CID 65312603) is 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol is CCCOc1ccc(Br)cc1CNC(CO)CO.
What is the InChIKey of 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol?
The InChIKey is KZVRSVYSPQJDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-2-5-18-13-4-3-11(14)6-10(13)7-15-12(8-16)9-17/h3-4,6,12,15-17H,2,5,7-9H2,1H3.
What are the key properties of 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol?
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol has a molecular weight of 318.21 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 65312603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).