N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

C16H22BrN3O — CID 66141714

IUPACN-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCc2cncn2C)c(Br)c1
InChIInChI=1S/C16H22BrN3O/c1-12(2)7-18-8-13-4-5-16(15(17)6-13)21-10-14-9-19-11-20(14)3/h4-6,9,11-12,18H,7-8,10H2,1-3H3
InChIKeyYZFSEGJNMIPUOM-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.51
Rot. Bonds7

About N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 66141714) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID66141714
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCc2cncn2C)c(Br)c1
InChIInChI=1S/C16H22BrN3O/c1-12(2)7-18-8-13-4-5-16(15(17)6-13)21-10-14-9-19-11-20(14)3/h4-6,9,11-12,18H,7-8,10H2,1-3H3
InChIKeyYZFSEGJNMIPUOM-UHFFFAOYSA-N
XLogP3.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methanamine
CID 66141104
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[3-chloro-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 66142328
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
CID 55146625
N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 115954826
N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499249
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009
(1R)-1-[3-chloro-4-[(3-methylimidazol-4-yl)methoxy]phenyl]ethanol
CID 113389943
N-[[5-fluoro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107696179
N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 66139711
N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 66142118
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (CID 66141714) is N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(OCc2cncn2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is YZFSEGJNMIPUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-12(2)7-18-8-13-4-5-16(15(17)6-13)21-10-14-9-19-11-20(14)3/h4-6,9,11-12,18H,7-8,10H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66141714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).