3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid

C16H21N3O4 — CID 17052939

IUPAC3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
SMILESCc1ccccc1CNCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C14H19N3.C2H2O4/c1-13-5-2-3-6-14(13)11-15-7-4-9-17-10-8-16-12-17;3-1(4)2(5)6/h2-3,5-6,8,10,12,15H,4,7,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyHIAFLBNWTDVZRT-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.53
Rot. Bonds6

About 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid

3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid (PubChem CID 17052939) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
PubChem CID17052939
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
SMILESCc1ccccc1CNCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C14H19N3.C2H2O4/c1-13-5-2-3-6-14(13)11-15-7-4-9-17-10-8-16-12-17;3-1(4)2(5)6/h2-3,5-6,8,10,12,15H,4,7,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyHIAFLBNWTDVZRT-UHFFFAOYSA-N
XLogP1.53
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid
CID 17053071
3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid
CID 17052847
3-[(3-imidazol-1-ylpropylamino)methyl]-6-methyl-1-[(2-methylphenyl)methyl]quinolin-2-one
CID 26357464
(2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine
CID 97228959
N-[(2-ethenylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 168665221
4-imidazol-1-yl-1-(2-methylphenyl)butan-2-one
CID 20518887
N-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43925978
1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
CID 2843619
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730
3-imidazol-1-yl-N-(quinolin-4-ylmethyl)propan-1-amine
CID 63850210
(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
CID 28994199
methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate
CID 43425142

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid?
The IUPAC name of 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid (CID 17052939) is 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid?
The canonical SMILES for 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid is Cc1ccccc1CNCCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid?
The InChIKey is HIAFLBNWTDVZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.C2H2O4/c1-13-5-2-3-6-14(13)11-15-7-4-9-17-10-8-16-12-17;3-1(4)2(5)6/h2-3,5-6,8,10,12,15H,4,7,9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid?
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid has a molecular weight of 319.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 17052939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).