N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine

C17H20ClNO2 — CID 10780942

IUPACN-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine
SMILESClc1ccccc1OCCNCCCOc1ccccc1
InChIInChI=1S/C17H20ClNO2/c18-16-9-4-5-10-17(16)21-14-12-19-11-6-13-20-15-7-2-1-3-8-15/h1-5,7-10,19H,6,11-14H2
InChIKeyBQBVMBGNTSPRNK-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.78
Rot. Bonds9

About N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine

N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine (PubChem CID 10780942) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine
PubChem CID10780942
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine
SMILESClc1ccccc1OCCNCCCOc1ccccc1
InChIInChI=1S/C17H20ClNO2/c18-16-9-4-5-10-17(16)21-14-12-19-11-6-13-20-15-7-2-1-3-8-15/h1-5,7-10,19H,6,11-14H2
InChIKeyBQBVMBGNTSPRNK-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine (CID 10780942) is N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine is Clc1ccccc1OCCNCCCOc1ccccc1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine?
The InChIKey is BQBVMBGNTSPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c18-16-9-4-5-10-17(16)21-14-12-19-11-6-13-20-15-7-2-1-3-8-15/h1-5,7-10,19H,6,11-14H2.
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine?
N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine has a molecular weight of 305.81 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 10780942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).