(2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol

C12H18BrNO2 — CID 913762

IUPAC(2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cc(Br)ccc1OC
InChIInChI=1S/C12H18BrNO2/c1-3-11(8-15)14-7-9-6-10(13)4-5-12(9)16-2/h4-6,11,14-15H,3,7-8H2,1-2H3/t11-/m0/s1
InChIKeyKQRGCBMNYKOWRC-NSHDSACASA-N
MW288.19 g/mol
LogP2.32
Rot. Bonds6

About (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol

(2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol (PubChem CID 913762) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol
PubChem CID913762
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name(2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cc(Br)ccc1OC
InChIInChI=1S/C12H18BrNO2/c1-3-11(8-15)14-7-9-6-10(13)4-5-12(9)16-2/h4-6,11,14-15H,3,7-8H2,1-2H3/t11-/m0/s1
InChIKeyKQRGCBMNYKOWRC-NSHDSACASA-N
XLogP2.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol (CID 913762) is (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1cc(Br)ccc1OC.
What is the InChIKey of (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol?
The InChIKey is KQRGCBMNYKOWRC-NSHDSACASA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-3-11(8-15)14-7-9-6-10(13)4-5-12(9)16-2/h4-6,11,14-15H,3,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol?
(2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol has a molecular weight of 288.19 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-methoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 913762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).