4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide

C18H23N3O — CID 173187415

IUPAC4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2cccc(N)c2)c(CCCOC)c1
InChIInChI=1S/C18H23N3O/c1-22-9-3-5-14-12-16(18(20)21)8-7-15(14)10-13-4-2-6-17(19)11-13/h2,4,6-8,11-12H,3,5,9-10,19H2,1H3,(H3,20,21)
InChIKeyYNLZNLFWWCAKFI-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.72
Rot. Bonds7

About 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide

4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide (PubChem CID 173187415) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide
PubChem CID173187415
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2cccc(N)c2)c(CCCOC)c1
InChIInChI=1S/C18H23N3O/c1-22-9-3-5-14-12-16(18(20)21)8-7-15(14)10-13-4-2-6-17(19)11-13/h2,4,6-8,11-12H,3,5,9-10,19H2,1H3,(H3,20,21)
InChIKeyYNLZNLFWWCAKFI-UHFFFAOYSA-N
XLogP2.72
TPSA85.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-butyl-3-(2-hydroxyethoxy)benzenecarboximidamide
CID 89113398
4-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483465
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744
3-[(2-methoxyethylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816930
4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483433
3-chloro-4-(2-methoxyethylamino)benzenecarboximidamide
CID 63089058
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
CID 103177914
3-[3-(2-methoxyethylamino)propyl]aniline
CID 115342052
4-(3-fluoropropoxy)-3-methoxybenzenecarboximidamide
CID 81106848
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10184431
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide?
The IUPAC name of 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide (CID 173187415) is 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide.
What is the SMILES notation for 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide?
The canonical SMILES for 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2cccc(N)c2)c(CCCOC)c1.
What is the InChIKey of 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide?
The InChIKey is YNLZNLFWWCAKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-22-9-3-5-14-12-16(18(20)21)8-7-15(14)10-13-4-2-6-17(19)11-13/h2,4,6-8,11-12H,3,5,9-10,19H2,1H3,(H3,20,21).
What are the key properties of 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide?
4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide has a molecular weight of 297.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl]-3-(3-methoxypropyl)benzenecarboximidamide is sourced from PubChem (CID 173187415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).