3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine

C15H25BrN2O — CID 114524789

IUPAC3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCCCNCc1ccc(OCCCN(C)C)c(Br)c1
InChIInChI=1S/C15H25BrN2O/c1-4-8-17-12-13-6-7-15(14(16)11-13)19-10-5-9-18(2)3/h6-7,11,17H,4-5,8-10,12H2,1-3H3
InChIKeyYHDFWJVQXUTVTF-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.28
Rot. Bonds9

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

3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 114524789) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is 3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID114524789
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCCCNCc1ccc(OCCCN(C)C)c(Br)c1
InChIInChI=1S/C15H25BrN2O/c1-4-8-17-12-13-6-7-15(14(16)11-13)19-10-5-9-18(2)3/h6-7,11,17H,4-5,8-10,12H2,1-3H3
InChIKeyYHDFWJVQXUTVTF-UHFFFAOYSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241414
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047245
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine (CID 114524789) is 3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine is CCCNCc1ccc(OCCCN(C)C)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is YHDFWJVQXUTVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-4-8-17-12-13-6-7-15(14(16)11-13)19-10-5-9-18(2)3/h6-7,11,17H,4-5,8-10,12H2,1-3H3.
What are the key properties of 3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 329.28 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 114524789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).