N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline

C15H21N3O3 — CID 61494818

IUPACN-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
SMILESCOc1cc(NCCCn2ccnc2)cc(OC)c1OC
InChIInChI=1S/C15H21N3O3/c1-19-13-9-12(10-14(20-2)15(13)21-3)17-5-4-7-18-8-6-16-11-18/h6,8-11,17H,4-5,7H2,1-3H3
InChIKeySCGJYHSILAZNDS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.41
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline

N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline (PubChem CID 61494818) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
PubChem CID61494818
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
SMILESCOc1cc(NCCCn2ccnc2)cc(OC)c1OC
InChIInChI=1S/C15H21N3O3/c1-19-13-9-12(10-14(20-2)15(13)21-3)17-5-4-7-18-8-6-16-11-18/h6,8-11,17H,4-5,7H2,1-3H3
InChIKeySCGJYHSILAZNDS-UHFFFAOYSA-N
XLogP2.41
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
CID 11681960
N-(3-imidazol-1-ylpropyl)pyrimidin-5-amine
CID 82539235
3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline
CID 15728776
3-(3,4,5-trimethoxyanilino)propane-1-thiol
CID 115224657
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
N-(3-imidazol-1-ylpropyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 51304793
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide
CID 35309403
N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanamide
CID 11558534
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82539232
(2R)-1-imidazol-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-2-amine
CID 38061791
4-bromo-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
CID 51250642

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline (CID 61494818) is N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline is COc1cc(NCCCn2ccnc2)cc(OC)c1OC.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline?
The InChIKey is SCGJYHSILAZNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-19-13-9-12(10-14(20-2)15(13)21-3)17-5-4-7-18-8-6-16-11-18/h6,8-11,17H,4-5,7H2,1-3H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline?
N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline has a molecular weight of 291.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline is sourced from PubChem (CID 61494818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).