[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol

C12H13BrO — CID 170466010

IUPAC[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1C#CCCBr
InChIInChI=1S/C12H13BrO/c1-10-5-6-11(9-14)8-12(10)4-2-3-7-13/h5-6,8,14H,3,7,9H2,1H3
InChIKeyKUBIJEYQXRTORP-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.62
Rot. Bonds2

About [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol

[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol (PubChem CID 170466010) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol
PubChem CID170466010
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1C#CCCBr
InChIInChI=1S/C12H13BrO/c1-10-5-6-11(9-14)8-12(10)4-2-3-7-13/h5-6,8,14H,3,7,9H2,1H3
InChIKeyKUBIJEYQXRTORP-UHFFFAOYSA-N
XLogP2.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-bromobut-1-ynyl)-3-methylphenyl]methanol
CID 170466013
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
CID 169484952
[2-(4-bromobut-1-ynyl)-4-pyridinyl]methanol
CID 170465845
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107
4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine
CID 170467159
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene
CID 126971803
5-(5-chloro-2-methylphenyl)pent-4-yn-1-ol
CID 22678106
[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
CID 170465951
4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene
CID 170465611
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
4-(hydroxymethyl)-2-methylbenzonitrile
CID 59460759

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol?
The IUPAC name of [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol (CID 170466010) is [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol.
What is the SMILES notation for [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol?
The canonical SMILES for [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol is Cc1ccc(CO)cc1C#CCCBr.
What is the InChIKey of [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol?
The InChIKey is KUBIJEYQXRTORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-10-5-6-11(9-14)8-12(10)4-2-3-7-13/h5-6,8,14H,3,7,9H2,1H3.
What are the key properties of [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol?
[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol has a molecular weight of 253.14 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol is sourced from PubChem (CID 170466010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).