N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine

C14H18ClN3O2 — CID 64988465

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCOc1cc(CNCCc2cnc[nH]2)cc(Cl)c1OC
InChIInChI=1S/C14H18ClN3O2/c1-19-13-6-10(5-12(15)14(13)20-2)7-16-4-3-11-8-17-9-18-11/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyRWQCNMKQTBEYFQ-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.41
Rot. Bonds7

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 64988465) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
PubChem CID64988465
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCOc1cc(CNCCc2cnc[nH]2)cc(Cl)c1OC
InChIInChI=1S/C14H18ClN3O2/c1-19-13-6-10(5-12(15)14(13)20-2)7-16-4-3-11-8-17-9-18-11/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyRWQCNMKQTBEYFQ-UHFFFAOYSA-N
XLogP2.41
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 115645178
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207350
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 115732289
2-(1H-imidazol-5-yl)-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 114936779
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632786
N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 94074514
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416
5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline
CID 62761367
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081067

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine (CID 64988465) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine is COc1cc(CNCCc2cnc[nH]2)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is RWQCNMKQTBEYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-19-13-6-10(5-12(15)14(13)20-2)7-16-4-3-11-8-17-9-18-11/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 295.77 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 64988465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).