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

C18H23NO2 — CID 10660814

IUPACN-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine
SMILESCc1cccc(OCCNCCCOc2ccccc2)c1
InChIInChI=1S/C18H23NO2/c1-16-7-5-10-18(15-16)21-14-12-19-11-6-13-20-17-8-3-2-4-9-17/h2-5,7-10,15,19H,6,11-14H2,1H3
InChIKeyACVXRXJQYWHUND-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.43
Rot. Bonds9

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

N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine (PubChem CID 10660814) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine
PubChem CID10660814
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine
SMILESCc1cccc(OCCNCCCOc2ccccc2)c1
InChIInChI=1S/C18H23NO2/c1-16-7-5-10-18(15-16)21-14-12-19-11-6-13-20-17-8-3-2-4-9-17/h2-5,7-10,15,19H,6,11-14H2,1H3
InChIKeyACVXRXJQYWHUND-UHFFFAOYSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.43
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-methylphenoxy)ethyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine (CID 10660814) is N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine is Cc1cccc(OCCNCCCOc2ccccc2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine?
The InChIKey is ACVXRXJQYWHUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-16-7-5-10-18(15-16)21-14-12-19-11-6-13-20-17-8-3-2-4-9-17/h2-5,7-10,15,19H,6,11-14H2,1H3.
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine?
N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine has a molecular weight of 285.39 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 10660814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).