N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine

C16H20BrN3O — CID 66155021

IUPACN-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCc1cncn1C1CC1
InChIInChI=1S/C16H20BrN3O/c1-2-18-8-12-7-13(17)3-6-16(12)21-10-15-9-19-11-20(15)14-4-5-14/h3,6-7,9,11,14,18H,2,4-5,8,10H2,1H3
InChIKeyWHFCETBTIXRDAV-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.67
Rot. Bonds7

About N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine

N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine (PubChem CID 66155021) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine
PubChem CID66155021
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC NameN-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCc1cncn1C1CC1
InChIInChI=1S/C16H20BrN3O/c1-2-18-8-12-7-13(17)3-6-16(12)21-10-15-9-19-11-20(15)14-4-5-14/h3,6-7,9,11,14,18H,2,4-5,8,10H2,1H3
InChIKeyWHFCETBTIXRDAV-UHFFFAOYSA-N
XLogP3.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]ethanol
CID 102948213
N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 66139711
1-[2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 66154635
3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde
CID 66153478
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
N-[[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 43525012
N-[[5-chloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 66153433
(1R)-1-[5-chloro-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]ethanol
CID 66154464
1-[2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]-N-ethylethanamine
CID 66152900
3-[(3-cyclopropylimidazol-4-yl)methoxy]-5-propylthiophene-2-carboxylic acid
CID 66154051
1-cyclopropyl-5-[(5-fluoro-2-methylphenoxy)methyl]imidazole
CID 102990484
4-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylaniline
CID 66162669

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine (CID 66155021) is N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)ccc1OCc1cncn1C1CC1.
What is the InChIKey of N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is WHFCETBTIXRDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-2-18-8-12-7-13(17)3-6-16(12)21-10-15-9-19-11-20(15)14-4-5-14/h3,6-7,9,11,14,18H,2,4-5,8,10H2,1H3.
What are the key properties of N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine?
N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 350.26 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 66155021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).