N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine

C16H22BrN3O — CID 61493104

IUPACN-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCc1nccn1CCOc1ccc(Br)cc1CNC(C)C
InChIInChI=1S/C16H22BrN3O/c1-12(2)19-11-14-10-15(17)4-5-16(14)21-9-8-20-7-6-18-13(20)3/h4-7,10,12,19H,8-9,11H2,1-3H3
InChIKeyUQWXZKLCEPXHTA-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.53
Rot. Bonds7

About N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine

N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 61493104) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID61493104
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCc1nccn1CCOc1ccc(Br)cc1CNC(C)C
InChIInChI=1S/C16H22BrN3O/c1-12(2)19-11-14-10-15(17)4-5-16(14)21-9-8-20-7-6-18-13(20)3/h4-7,10,12,19H,8-9,11H2,1-3H3
InChIKeyUQWXZKLCEPXHTA-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935872
1-[5-chloro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 61493141
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 43277624
N-[[5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 63327094
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide
CID 62624298
[3-bromo-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methanol
CID 63051116
N-methyl-1-[5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493032
2-[5-methoxy-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493842
N-[[5-bromo-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 102880334
N-[[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 61491521

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine (CID 61493104) is N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine is Cc1nccn1CCOc1ccc(Br)cc1CNC(C)C.
What is the InChIKey of N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is UQWXZKLCEPXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-12(2)19-11-14-10-15(17)4-5-16(14)21-9-8-20-7-6-18-13(20)3/h4-7,10,12,19H,8-9,11H2,1-3H3.
What are the key properties of N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine?
N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 3.53, 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-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 61493104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).