2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol

C13H19BrO2 — CID 66058870

IUPAC2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
SMILESCCOCCC(CO)Cc1cccc(Br)c1
InChIInChI=1S/C13H19BrO2/c1-2-16-7-6-12(10-15)8-11-4-3-5-13(14)9-11/h3-5,9,12,15H,2,6-8,10H2,1H3
InChIKeyWGJUKEAMVDPKJI-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.03
Rot. Bonds7

About 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol

2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol (PubChem CID 66058870) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
PubChem CID66058870
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
SMILESCCOCCC(CO)Cc1cccc(Br)c1
InChIInChI=1S/C13H19BrO2/c1-2-16-7-6-12(10-15)8-11-4-3-5-13(14)9-11/h3-5,9,12,15H,2,6-8,10H2,1H3
InChIKeyWGJUKEAMVDPKJI-UHFFFAOYSA-N
XLogP3.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
1-(3-bromophenyl)-4-ethoxybutan-2-ol
CID 62607821
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640
2-[(3-bromophenyl)methyl]-5,5-dimethylhexan-1-ol
CID 66060363
2-[(3-bromophenyl)methyl]-6-methylheptan-1-ol
CID 83168879
5-ethoxy-2-[(3-methylphenyl)methyl]pentan-1-ol
CID 66058434
2-[(3-bromophenyl)methyl]-4-ethylhexan-1-ol
CID 82934582
2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine
CID 62529993
1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
CID 66041509
2-(aminomethyl)-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 86811592
2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine
CID 104566257

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol (CID 66058870) is 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol is CCOCCC(CO)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol?
The InChIKey is WGJUKEAMVDPKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-2-16-7-6-12(10-15)8-11-4-3-5-13(14)9-11/h3-5,9,12,15H,2,6-8,10H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol?
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol has a molecular weight of 287.20 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol is sourced from PubChem (CID 66058870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).