N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine

C15H24BrNO2 — CID 106450102

IUPACN-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
SMILESCCCOCCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C15H24BrNO2/c1-4-7-18-8-9-19-15-6-5-13(10-14(15)16)11-17-12(2)3/h5-6,10,12,17H,4,7-9,11H2,1-3H3
InChIKeyPLBLCWXKWGDZFO-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.75
Rot. Bonds9

About N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine

N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine (PubChem CID 106450102) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
PubChem CID106450102
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC NameN-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
SMILESCCCOCCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C15H24BrNO2/c1-4-7-18-8-9-19-15-6-5-13(10-14(15)16)11-17-12(2)3/h5-6,10,12,17H,4,7-9,11H2,1-3H3
InChIKeyPLBLCWXKWGDZFO-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.75
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-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473368
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
1-[3-bromo-4-(2-propoxyethoxy)phenyl]-N-methylethanamine
CID 55233854
N-[[3-bromo-4-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 63264808
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine (CID 106450102) is N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine is CCCOCCOc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is PLBLCWXKWGDZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-4-7-18-8-9-19-15-6-5-13(10-14(15)16)11-17-12(2)3/h5-6,10,12,17H,4,7-9,11H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 330.27 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 106450102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).