N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine

C16H22BrN3O2 — CID 66535681

IUPACN-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCOc1cc(Br)c(CNCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H22BrN3O2/c1-3-22-16-10-14(17)13(9-15(16)21-2)11-18-5-4-7-20-8-6-19-12-20/h6,8-10,12,18H,3-5,7,11H2,1-2H3
InChIKeyWCCQEIOQVUKCMH-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.23
Rot. Bonds9

About N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine

N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 66535681) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID66535681
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC NameN-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCOc1cc(Br)c(CNCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H22BrN3O2/c1-3-22-16-10-14(17)13(9-15(16)21-2)11-18-5-4-7-20-8-6-19-12-20/h6,8-10,12,18H,3-5,7,11H2,1-2H3
InChIKeyWCCQEIOQVUKCMH-UHFFFAOYSA-N
XLogP3.23
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155511
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 66529631
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66534132
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538298
N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29224809
1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66533982
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61071467
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66535683
2-ethoxy-4-[(3-imidazol-1-ylpropylamino)methyl]phenol
CID 28832019
N-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 54848998

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine (CID 66535681) is N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine is CCOc1cc(Br)c(CNCCCn2ccnc2)cc1OC.
What is the InChIKey of N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is WCCQEIOQVUKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-3-22-16-10-14(17)13(9-15(16)21-2)11-18-5-4-7-20-8-6-19-12-20/h6,8-10,12,18H,3-5,7,11H2,1-2H3.
What are the key properties of N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 368.28 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 66535681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).