N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine

C17H20BrNO — CID 105406443

IUPACN-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C)c(Oc2ccccc2Br)c1
InChIInChI=1S/C17H20BrNO/c1-3-10-19-12-14-9-8-13(2)17(11-14)20-16-7-5-4-6-15(16)18/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeySTZWFDZGNBLJIO-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.05
Rot. Bonds6

About N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine

N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine (PubChem CID 105406443) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
PubChem CID105406443
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C)c(Oc2ccccc2Br)c1
InChIInChI=1S/C17H20BrNO/c1-3-10-19-12-14-9-8-13(2)17(11-14)20-16-7-5-4-6-15(16)18/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeySTZWFDZGNBLJIO-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406866
N-[[3-(4-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406672
N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]cyclopropanamine
CID 105406447
N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 102772693
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 107285167
N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105407095
N-[[3-(2-fluorophenoxy)-4-methylphenyl]methyl]ethanamine
CID 105406669
N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine
CID 105406870
N-[[4-[(2-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62452911
N-[[3-methyl-4-(2-methylphenoxy)phenyl]methyl]ethanamine
CID 63552188
N-[[3-fluoro-4-(2-methoxyphenoxy)phenyl]methyl]propan-1-amine
CID 43283304

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine (CID 105406443) is N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(C)c(Oc2ccccc2Br)c1.
What is the InChIKey of N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine?
The InChIKey is STZWFDZGNBLJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-10-19-12-14-9-8-13(2)17(11-14)20-16-7-5-4-6-15(16)18/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine?
N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 105406443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).