N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine

C18H22ClNO2 — CID 10758004

IUPACN-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine
SMILESCc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO2/c1-15-3-7-17(8-4-15)21-13-2-11-20-12-14-22-18-9-5-16(19)6-10-18/h3-10,20H,2,11-14H2,1H3
InChIKeyTXYPYDVBBSFEGP-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.09
Rot. Bonds9

About N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine

N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine (PubChem CID 10758004) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine
PubChem CID10758004
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine
SMILESCc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO2/c1-15-3-7-17(8-4-15)21-13-2-11-20-12-14-22-18-9-5-16(19)6-10-18/h3-10,20H,2,11-14H2,1H3
InChIKeyTXYPYDVBBSFEGP-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-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine (CID 10758004) is N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine is Cc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine?
The InChIKey is TXYPYDVBBSFEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-15-3-7-17(8-4-15)21-13-2-11-20-12-14-22-18-9-5-16(19)6-10-18/h3-10,20H,2,11-14H2,1H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine?
N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-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-(4-chlorophenoxy)ethyl]-3-(4-methylphenoxy)propan-1-amine is sourced from PubChem (CID 10758004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).