1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol

C9H18BrNO2 — CID 104959987

IUPAC1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
SMILESC[C@@H]1CN(CC(O)CBr)C[C@H](C)O1
InChIInChI=1S/C9H18BrNO2/c1-7-4-11(5-8(2)13-7)6-9(12)3-10/h7-9,12H,3-6H2,1-2H3/t7-,8+,9?
InChIKeyPWRDPNRACQIAKO-JVHMLUBASA-N
MW252.15 g/mol
LogP0.85
Rot. Bonds3

About 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol

1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol (PubChem CID 104959987) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
PubChem CID104959987
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Name1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
SMILESC[C@@H]1CN(CC(O)CBr)C[C@H](C)O1
InChIInChI=1S/C9H18BrNO2/c1-7-4-11(5-8(2)13-7)6-9(12)3-10/h7-9,12H,3-6H2,1-2H3/t7-,8+,9?
InChIKeyPWRDPNRACQIAKO-JVHMLUBASA-N
XLogP0.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 70522448
(2R,6S)-4-[2-(bromomethyl)butyl]-2,6-dimethylmorpholine
CID 104960002
4-[2-(bromomethyl)-3-methylbutyl]-2,6-dimethylmorpholine
CID 65011894
4-[2-(bromomethyl)-3,3-dimethylbutyl]-2,6-dimethylmorpholine
CID 65015766
(2S)-1-(cyclopropylamino)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 124550922
1-(3-azabicyclo[3.2.0]heptan-3-yl)-3-bromopropan-2-ol
CID 164659265
1-(2,6-dimethylmorpholin-4-yl)-3-(3,3-dimethylpyrrolidin-1-yl)propan-2-ol
CID 111489909
1-(2,6-dimethylmorpholin-4-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 90015661
1-[cyclopropylmethyl(methyl)amino]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 75405278
(2S)-1-[cyclopropylmethyl(methyl)amino]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 98845810
2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid
CID 104961253
1-(4,4-dimethylazepan-1-yl)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 111462765

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The IUPAC name of 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol (CID 104959987) is 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol.
What is the SMILES notation for 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The canonical SMILES for 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol is C[C@@H]1CN(CC(O)CBr)C[C@H](C)O1.
What is the InChIKey of 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The InChIKey is PWRDPNRACQIAKO-JVHMLUBASA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-7-4-11(5-8(2)13-7)6-9(12)3-10/h7-9,12H,3-6H2,1-2H3/t7-,8+,9?.
What are the key properties of 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol has a molecular weight of 252.15 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol is sourced from PubChem (CID 104959987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).