N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine

C13H16ClN3O — CID 115645178

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCOc1cccc(Cl)c1CNCCc1cnc[nH]1
InChIInChI=1S/C13H16ClN3O/c1-18-13-4-2-3-12(14)11(13)8-15-6-5-10-7-16-9-17-10/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,17)
InChIKeySOGLKCNBESSEBD-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.40
Rot. Bonds6

About N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine

N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 115645178) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
PubChem CID115645178
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCOc1cccc(Cl)c1CNCCc1cnc[nH]1
InChIInChI=1S/C13H16ClN3O/c1-18-13-4-2-3-12(14)11(13)8-15-6-5-10-7-16-9-17-10/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,17)
InChIKeySOGLKCNBESSEBD-UHFFFAOYSA-N
XLogP2.40
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 94074514
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 64988465
2-(1H-imidazol-5-yl)-N-[(7-methoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 64988267
2-(2-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine;hydrochloride
CID 115607686
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
1-(1H-imidazol-5-yl)-N-[(2-methoxynaphthalen-1-yl)methyl]methanamine
CID 62998840
2-(1H-imidazol-5-yl)-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 114936779
2-(1H-imidazol-5-yl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 64988409
N-[(2-chloro-6-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 115634762
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(5-methyl-3-pyridinyl)methanamine
CID 103864362
N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 115634734
3-[(2-chloro-6-methoxyphenyl)methylamino]-N'-hydroxypropanimidamide
CID 103292702

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine (CID 115645178) is N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine is COc1cccc(Cl)c1CNCCc1cnc[nH]1.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is SOGLKCNBESSEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-18-13-4-2-3-12(14)11(13)8-15-6-5-10-7-16-9-17-10/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,17).
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 265.74 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 115645178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).