N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine

C16H17BrClNO — CID 2183563

IUPACN-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine
SMILESClc1ccc(OCCCNCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrClNO/c17-15-11-14(18)7-8-16(15)20-10-4-9-19-12-13-5-2-1-3-6-13/h1-3,5-8,11,19H,4,9-10,12H2
InChIKeyWDDZRPAQTJCDQY-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.66
Rot. Bonds7

About N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine

N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine (PubChem CID 2183563) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine
PubChem CID2183563
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine
SMILESClc1ccc(OCCCNCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrClNO/c17-15-11-14(18)7-8-16(15)20-10-4-9-19-12-13-5-2-1-3-6-13/h1-3,5-8,11,19H,4,9-10,12H2
InChIKeyWDDZRPAQTJCDQY-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine?
The IUPAC name of N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine (CID 2183563) is N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine is Clc1ccc(OCCCNCc2ccccc2)c(Br)c1.
What is the InChIKey of N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine?
The InChIKey is WDDZRPAQTJCDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c17-15-11-14(18)7-8-16(15)20-10-4-9-19-12-13-5-2-1-3-6-13/h1-3,5-8,11,19H,4,9-10,12H2.
What are the key properties of N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine?
N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine has a molecular weight of 354.68 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-bromo-4-chlorophenoxy)propan-1-amine is sourced from PubChem (CID 2183563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).