2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride

C13H15ClN2O2 — CID 75531575

IUPAC2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride
SMILESCl.O=Cc1ccccc1OCCCn1ccnc1
InChIInChI=1S/C13H14N2O2.ClH/c16-10-12-4-1-2-5-13(12)17-9-3-7-15-8-6-14-11-15;/h1-2,4-6,8,10-11H,3,7,9H2;1H
InChIKeyQSHXPCOMPJVEOL-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.59
Rot. Bonds6

About 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride

2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride (PubChem CID 75531575) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride
PubChem CID75531575
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride
SMILESCl.O=Cc1ccccc1OCCCn1ccnc1
InChIInChI=1S/C13H14N2O2.ClH/c16-10-12-4-1-2-5-13(12)17-9-3-7-15-8-6-14-11-15;/h1-2,4-6,8,10-11H,3,7,9H2;1H
InChIKeyQSHXPCOMPJVEOL-UHFFFAOYSA-N
XLogP2.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-imidazol-1-ylethoxy)benzaldehyde;hydrochloride
CID 75531590
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole
CID 54027718
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
1-[3-[4-[(E)-2-phenylethenyl]phenoxy]propyl]imidazole
CID 67859856
2-(2-imidazol-1-ylethoxy)-4-propoxybenzaldehyde
CID 43471263
oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
CID 2923042
1-[3-(1-chloronaphthalen-2-yl)oxypropyl]imidazole
CID 2994656
N-[[2-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618453
N-[(2-ethenylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 168665221
8-(3-imidazol-1-ylpropoxy)-2-methylquinoline
CID 75499778

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride?
The IUPAC name of 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride (CID 75531575) is 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride.
What is the SMILES notation for 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride?
The canonical SMILES for 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride is Cl.O=Cc1ccccc1OCCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride?
The InChIKey is QSHXPCOMPJVEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.ClH/c16-10-12-4-1-2-5-13(12)17-9-3-7-15-8-6-14-11-15;/h1-2,4-6,8,10-11H,3,7,9H2;1H.
What are the key properties of 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride?
2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride is sourced from PubChem (CID 75531575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).