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

C16H23N3O2 — CID 63109166

IUPACN-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Cc2ccc(OC)c(OC)c2)[nH]1
InChIInChI=1S/C16H23N3O2/c1-4-7-17-10-13-11-18-16(19-13)9-12-5-6-14(20-2)15(8-12)21-3/h5-6,8,11,17H,4,7,9-10H2,1-3H3,(H,18,19)
InChIKeyCNDTZLGXQKFTLP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.52
Rot. Bonds8

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

N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine (PubChem CID 63109166) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine
PubChem CID63109166
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Cc2ccc(OC)c(OC)c2)[nH]1
InChIInChI=1S/C16H23N3O2/c1-4-7-17-10-13-11-18-16(19-13)9-12-5-6-14(20-2)15(8-12)21-3/h5-6,8,11,17H,4,7,9-10H2,1-3H3,(H,18,19)
InChIKeyCNDTZLGXQKFTLP-UHFFFAOYSA-N
XLogP2.52
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.52
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-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 63109075
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
2-[2-[(3-ethyl-4-methoxyphenyl)methyl]-1H-imidazol-5-yl]ethanamine
CID 95466138
N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 106951277
N-[[4-(ethoxymethoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 65369500
2-methoxy-N-[[2-[(2-methoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]ethanamine
CID 63109514
N-[[2-(4-fluoro-3-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 107923117
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 65176289
2-methoxy-N-[(2-propyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63109492
N-[(2-benzyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63108604
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine (CID 63109166) is N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(Cc2ccc(OC)c(OC)c2)[nH]1.
What is the InChIKey of N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
The InChIKey is CNDTZLGXQKFTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-7-17-10-13-11-18-16(19-13)9-12-5-6-14(20-2)15(8-12)21-3/h5-6,8,11,17H,4,7,9-10H2,1-3H3,(H,18,19).
What are the key properties of N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine has a molecular weight of 289.38 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 63109166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).