N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine

C20H27NO — CID 4563094

IUPACN-[(2-pentoxyphenyl)methyl]-1-phenylethanamine
SMILESCCCCCOc1ccccc1CNC(C)c1ccccc1
InChIInChI=1S/C20H27NO/c1-3-4-10-15-22-20-14-9-8-13-19(20)16-21-17(2)18-11-6-5-7-12-18/h5-9,11-14,17,21H,3-4,10,15-16H2,1-2H3
InChIKeyMDLJSSYFIOBGEK-UHFFFAOYSA-N
MW297.44 g/mol
LogP5.11
Rot. Bonds9

About N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine

N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine (PubChem CID 4563094) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[(2-pentoxyphenyl)methyl]-1-phenylethanamine
PubChem CID4563094
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC NameN-[(2-pentoxyphenyl)methyl]-1-phenylethanamine
SMILESCCCCCOc1ccccc1CNC(C)c1ccccc1
InChIInChI=1S/C20H27NO/c1-3-4-10-15-22-20-14-9-8-13-19(20)16-21-17(2)18-11-6-5-7-12-18/h5-9,11-14,17,21H,3-4,10,15-16H2,1-2H3
InChIKeyMDLJSSYFIOBGEK-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.11
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-[(2-pentoxyphenyl)methyl]-1-phenylethanamine?
The IUPAC name of N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine (CID 4563094) is N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine?
The canonical SMILES for N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine is CCCCCOc1ccccc1CNC(C)c1ccccc1.
What is the InChIKey of N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine?
The InChIKey is MDLJSSYFIOBGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-3-4-10-15-22-20-14-9-8-13-19(20)16-21-17(2)18-11-6-5-7-12-18/h5-9,11-14,17,21H,3-4,10,15-16H2,1-2H3.
What are the key properties of N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine?
N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine has a molecular weight of 297.44 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pentoxyphenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 4563094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).