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

C16H22BrN3O — CID 114527207

IUPACN-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCc2nccn2C)c(Br)c1
InChIInChI=1S/C16H22BrN3O/c1-3-7-18-12-13-4-5-15(14(17)11-13)21-10-6-16-19-8-9-20(16)2/h4-5,8-9,11,18H,3,6-7,10,12H2,1-2H3
InChIKeyKSKDZRHEAJVRLY-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.30
Rot. Bonds8

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

N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 114527207) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID114527207
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCc2nccn2C)c(Br)c1
InChIInChI=1S/C16H22BrN3O/c1-3-7-18-12-13-4-5-15(14(17)11-13)21-10-6-16-19-8-9-20(16)2/h4-5,8-9,11,18H,3,6-7,10,12H2,1-2H3
InChIKeyKSKDZRHEAJVRLY-UHFFFAOYSA-N
XLogP3.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527116
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
CID 114528456
N-[[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527230
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999738
N-[[3-methoxy-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 114527142
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 107342350
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[[4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 114531994
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79737937

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine (CID 114527207) is N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCCc2nccn2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is KSKDZRHEAJVRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-3-7-18-12-13-4-5-15(14(17)11-13)21-10-6-16-19-8-9-20(16)2/h4-5,8-9,11,18H,3,6-7,10,12H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114527207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).