(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol

C10H13BrO2 — CID 106933180

IUPAC(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
SMILESCc1cc(OC[C@H](C)O)ccc1Br
InChIInChI=1S/C10H13BrO2/c1-7-5-9(3-4-10(7)11)13-6-8(2)12/h3-5,8,12H,6H2,1-2H3/t8-/m0/s1
InChIKeyNFJASLQCKKBHBR-QMMMGPOBSA-N
MW245.12 g/mol
LogP2.52
Rot. Bonds3

About (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol

(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol (PubChem CID 106933180) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
PubChem CID106933180
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
SMILESCc1cc(OC[C@H](C)O)ccc1Br
InChIInChI=1S/C10H13BrO2/c1-7-5-9(3-4-10(7)11)13-6-8(2)12/h3-5,8,12H,6H2,1-2H3/t8-/m0/s1
InChIKeyNFJASLQCKKBHBR-QMMMGPOBSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylphenoxy)propan-2-ol
CID 130815670
1-(4-amino-3-methylphenoxy)propan-2-ol;hydrochloride
CID 155822229
1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol
CID 83135640
1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene
CID 83141135
1-(6-bromonaphthalen-2-yl)oxypropan-2-ol
CID 65278074
3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride
CID 83134690
2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366836
1-naphthalen-2-yloxypropan-2-ol
CID 2793897
4-[(2R)-3-(4-bromo-3-methylphenoxy)-2-methylpropyl]piperidine
CID 170321096
3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide
CID 83133367
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol (CID 106933180) is (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol is Cc1cc(OC[C@H](C)O)ccc1Br.
What is the InChIKey of (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol?
The InChIKey is NFJASLQCKKBHBR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-7-5-9(3-4-10(7)11)13-6-8(2)12/h3-5,8,12H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol?
(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol has a molecular weight of 245.12 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 106933180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).