N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine

C16H18BrNO — CID 63943681

IUPACN-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Oc2cccc(Br)c2)c1
InChIInChI=1S/C16H18BrNO/c1-2-9-18-12-13-5-3-7-15(10-13)19-16-8-4-6-14(17)11-16/h3-8,10-11,18H,2,9,12H2,1H3
InChIKeyCPRCGBNTFJIHNP-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.74
Rot. Bonds6

About N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine

N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine (PubChem CID 63943681) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
PubChem CID63943681
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC NameN-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Oc2cccc(Br)c2)c1
InChIInChI=1S/C16H18BrNO/c1-2-9-18-12-13-5-3-7-15(10-13)19-16-8-4-6-14(17)11-16/h3-8,10-11,18H,2,9,12H2,1H3
InChIKeyCPRCGBNTFJIHNP-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.74
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-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 63942115
N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808184
N-[[3-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 63944074
N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63501140
N-[[4-(3-methylphenoxy)phenyl]methyl]propan-1-amine
CID 19069340
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
N-[[3-[(2-ethyl-6-methyl-3-pyridinyl)oxy]phenyl]methyl]propan-1-amine
CID 103175271
N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 81313712
N-[[3-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 63942334
N-[[3-[(E)-but-2-enoxy]phenyl]methyl]propan-1-amine
CID 60883169
N-[[3-[(3-bromo-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500797
N-[[4-(3-bromophenoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 63550513

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine (CID 63943681) is N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(Oc2cccc(Br)c2)c1.
What is the InChIKey of N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is CPRCGBNTFJIHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-2-9-18-12-13-5-3-7-15(10-13)19-16-8-4-6-14(17)11-16/h3-8,10-11,18H,2,9,12H2,1H3.
What are the key properties of N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine?
N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 320.23 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63943681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).