N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine

C18H22ClNO2 — CID 10450892

IUPACN-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine
SMILESCc1ccc(OCCNCCCOc2ccccc2)cc1Cl
InChIInChI=1S/C18H22ClNO2/c1-15-8-9-17(14-18(15)19)22-13-11-20-10-5-12-21-16-6-3-2-4-7-16/h2-4,6-9,14,20H,5,10-13H2,1H3
InChIKeyFLJUYWJINNZFMZ-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.09
Rot. Bonds9

About N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine

N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine (PubChem CID 10450892) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine
PubChem CID10450892
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC NameN-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine
SMILESCc1ccc(OCCNCCCOc2ccccc2)cc1Cl
InChIInChI=1S/C18H22ClNO2/c1-15-8-9-17(14-18(15)19)22-13-11-20-10-5-12-21-16-6-3-2-4-7-16/h2-4,6-9,14,20H,5,10-13H2,1H3
InChIKeyFLJUYWJINNZFMZ-UHFFFAOYSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.09
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-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine (CID 10450892) is N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine is Cc1ccc(OCCNCCCOc2ccccc2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine?
The InChIKey is FLJUYWJINNZFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-15-8-9-17(14-18(15)19)22-13-11-20-10-5-12-21-16-6-3-2-4-7-16/h2-4,6-9,14,20H,5,10-13H2,1H3.
What are the key properties of N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine?
N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine has a molecular weight of 319.83 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylphenoxy)ethyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 10450892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).