N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine

C16H22BrN3O — CID 61494565

IUPACN-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Br)c1OCCCn1ccnc1
InChIInChI=1S/C16H22BrN3O/c1-13(2)19-11-14-5-3-6-15(17)16(14)21-10-4-8-20-9-7-18-12-20/h3,5-7,9,12-13,19H,4,8,10-11H2,1-2H3
InChIKeyFRSAHGXVCAKTIF-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.61
Rot. Bonds8

About N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine

N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine (PubChem CID 61494565) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
PubChem CID61494565
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Br)c1OCCCn1ccnc1
InChIInChI=1S/C16H22BrN3O/c1-13(2)19-11-14-5-3-6-15(17)16(14)21-10-4-8-20-9-7-18-12-20/h3,5-7,9,12-13,19H,4,8,10-11H2,1-2H3
InChIKeyFRSAHGXVCAKTIF-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
1-[3-[2,6-di(propan-2-yl)phenoxy]propyl]imidazole
CID 2852343
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
1-[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 112608841
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494
N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 115952959
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
CID 107006128
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984
N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 62737335
N-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 60882800

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine (CID 61494565) is N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(Br)c1OCCCn1ccnc1.
What is the InChIKey of N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine?
The InChIKey is FRSAHGXVCAKTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-13(2)19-11-14-5-3-6-15(17)16(14)21-10-4-8-20-9-7-18-12-20/h3,5-7,9,12-13,19H,4,8,10-11H2,1-2H3.
What are the key properties of N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine?
N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 61494565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).