[3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine

C14H18BrN3O2 — CID 61494999

IUPAC[3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine
SMILESCOc1cc(CN)cc(Br)c1OCCCn1ccnc1
InChIInChI=1S/C14H18BrN3O2/c1-19-13-8-11(9-16)7-12(15)14(13)20-6-2-4-18-5-3-17-10-18/h3,5,7-8,10H,2,4,6,9,16H2,1H3
InChIKeyNRLNZGDQHYTOAV-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.58
Rot. Bonds7

About [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine

[3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine (PubChem CID 61494999) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine
PubChem CID61494999
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name[3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine
SMILESCOc1cc(CN)cc(Br)c1OCCCn1ccnc1
InChIInChI=1S/C14H18BrN3O2/c1-19-13-8-11(9-16)7-12(15)14(13)20-6-2-4-18-5-3-17-10-18/h3,5,7-8,10H,2,4,6,9,16H2,1H3
InChIKeyNRLNZGDQHYTOAV-UHFFFAOYSA-N
XLogP2.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.58
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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155330
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155329
[4-(2-imidazol-1-ylethoxy)-3,5-dimethylphenyl]methanamine
CID 60878467
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155421
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155332
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17156636
[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 43622274
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N,N-diethylethanamine
CID 43622229
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155333

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine?
The IUPAC name of [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine (CID 61494999) is [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine?
The canonical SMILES for [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine is COc1cc(CN)cc(Br)c1OCCCn1ccnc1.
What is the InChIKey of [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine?
The InChIKey is NRLNZGDQHYTOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-19-13-8-11(9-16)7-12(15)14(13)20-6-2-4-18-5-3-17-10-18/h3,5,7-8,10H,2,4,6,9,16H2,1H3.
What are the key properties of [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine?
[3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine has a molecular weight of 340.22 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine is sourced from PubChem (CID 61494999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).