[3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine

C15H18ClN3O — CID 114715939

IUPAC[3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESNC(c1cncn1Cc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C15H18ClN3O/c16-13-3-1-11(2-4-13)8-19-10-18-7-14(19)15(17)12-5-6-20-9-12/h1-4,7,10,12,15H,5-6,8-9,17H2
InChIKeyPTHALPVSDYSVSE-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.62
Rot. Bonds4

About [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine

[3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine (PubChem CID 114715939) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
PubChem CID114715939
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name[3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESNC(c1cncn1Cc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C15H18ClN3O/c16-13-3-1-11(2-4-13)8-19-10-18-7-14(19)15(17)12-5-6-20-9-12/h1-4,7,10,12,15H,5-6,8-9,17H2
InChIKeyPTHALPVSDYSVSE-UHFFFAOYSA-N
XLogP2.62
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4-ethylphenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 106901108
[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114720958
[3-[(6-methoxy-3-pyridinyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114720287
[3-(4-chlorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114716207
[3-(cyclopropylmethyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114717405
[3-[2-(2-methylpyrazol-3-yl)ethyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 103013049
[3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114716681
[3-(3-methyl-2-propan-2-ylbutyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 102909124
[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114718953
[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 106410300
[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114718342
(3-cyclopent-3-en-1-ylimidazol-4-yl)-(oxolan-3-yl)methanamine
CID 114722429

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine?
The IUPAC name of [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine (CID 114715939) is [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine.
What is the SMILES notation for [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine?
The canonical SMILES for [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine is NC(c1cncn1Cc1ccc(Cl)cc1)C1CCOC1.
What is the InChIKey of [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine?
The InChIKey is PTHALPVSDYSVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-13-3-1-11(2-4-13)8-19-10-18-7-14(19)15(17)12-5-6-20-9-12/h1-4,7,10,12,15H,5-6,8-9,17H2.
What are the key properties of [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine?
[3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine has a molecular weight of 291.78 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine is sourced from PubChem (CID 114715939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).