N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine

C17H20BrNO — CID 2184268

IUPACN-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine
SMILESCN(CCCOc1ccccc1Br)Cc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-19(14-15-8-3-2-4-9-15)12-7-13-20-17-11-6-5-10-16(17)18/h2-6,8-11H,7,12-14H2,1H3
InChIKeyOOTHRCRQEJHQDV-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.35
Rot. Bonds7

About N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine

N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine (PubChem CID 2184268) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine
PubChem CID2184268
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine
SMILESCN(CCCOc1ccccc1Br)Cc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-19(14-15-8-3-2-4-9-15)12-7-13-20-17-11-6-5-10-16(17)18/h2-6,8-11H,7,12-14H2,1H3
InChIKeyOOTHRCRQEJHQDV-UHFFFAOYSA-N
XLogP4.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine?
The IUPAC name of N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine (CID 2184268) is N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine?
The canonical SMILES for N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine is CN(CCCOc1ccccc1Br)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine?
The InChIKey is OOTHRCRQEJHQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-19(14-15-8-3-2-4-9-15)12-7-13-20-17-11-6-5-10-16(17)18/h2-6,8-11H,7,12-14H2,1H3.
What are the key properties of N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine?
N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-bromophenoxy)-N-methylpropan-1-amine is sourced from PubChem (CID 2184268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).