3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine

C15H25BrN2O — CID 114524882

IUPAC3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCC(C)NCc1cc(OCCCN(C)C)ccc1Br
InChIInChI=1S/C15H25BrN2O/c1-12(2)17-11-13-10-14(6-7-15(13)16)19-9-5-8-18(3)4/h6-7,10,12,17H,5,8-9,11H2,1-4H3
InChIKeyFZBLCUKGTRWOSO-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.28
Rot. Bonds8

About 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 114524882) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID114524882
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCC(C)NCc1cc(OCCCN(C)C)ccc1Br
InChIInChI=1S/C15H25BrN2O/c1-12(2)17-11-13-10-14(6-7-15(13)16)19-9-5-8-18(3)4/h6-7,10,12,17H,5,8-9,11H2,1-4H3
InChIKeyFZBLCUKGTRWOSO-UHFFFAOYSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 43277624
N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 83156936
2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 115575836
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114492224
N-[[2-bromo-5-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 104796427
N-[(2-bromo-5-methylphenyl)methyl]propan-2-amine
CID 81110490
N-[[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]methyl]propan-2-amine
CID 55204171
3-[[3-fluoro-4-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 105391234
1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
CID 83157625
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 104648132

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 114524882) is 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine is CC(C)NCc1cc(OCCCN(C)C)ccc1Br.
What is the InChIKey of 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is FZBLCUKGTRWOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-12(2)17-11-13-10-14(6-7-15(13)16)19-9-5-8-18(3)4/h6-7,10,12,17H,5,8-9,11H2,1-4H3.
What are the key properties of 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 329.28 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 114524882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).