3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline

C14H18BrN3O — CID 66132384

IUPAC3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrN3O/c1-3-6-18-10-16-8-12(18)9-17-11-4-5-14(19-2)13(15)7-11/h4-5,7-8,10,17H,3,6,9H2,1-2H3
InChIKeyYACHQBCSDLDWJV-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.68
Rot. Bonds6

About 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline

3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline (PubChem CID 66132384) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
PubChem CID66132384
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrN3O/c1-3-6-18-10-16-8-12(18)9-17-11-4-5-14(19-2)13(15)7-11/h4-5,7-8,10,17H,3,6,9H2,1-2H3
InChIKeyYACHQBCSDLDWJV-UHFFFAOYSA-N
XLogP3.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132525
3,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134981
N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
CID 66135424
2-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134768
4-fluoro-2-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129575
methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
CID 66132729
3-[(3-propylimidazol-4-yl)methylamino]phenol
CID 66134782
2,4-dibromo-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66130335
4-methoxy-3-[(3-propylimidazol-4-yl)methylamino]benzamide
CID 66131346
4-butyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134569
3-fluoro-5-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 79054956
3-bromo-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416185

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline (CID 66132384) is 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline is CCCn1cncc1CNc1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline?
The InChIKey is YACHQBCSDLDWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-6-18-10-16-8-12(18)9-17-11-4-5-14(19-2)13(15)7-11/h4-5,7-8,10,17H,3,6,9H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline?
3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline has a molecular weight of 324.22 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66132384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).