N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine

C20H27NO — CID 54084041

IUPACN-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine
SMILESCC(C)CCc1ccccc1OCCNCc1ccccc1
InChIInChI=1S/C20H27NO/c1-17(2)12-13-19-10-6-7-11-20(19)22-15-14-21-16-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3
InChIKeyKTBRYFWIWUVMTB-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.44
Rot. Bonds9

About N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine

N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine (PubChem CID 54084041) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine
PubChem CID54084041
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC NameN-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine
SMILESCC(C)CCc1ccccc1OCCNCc1ccccc1
InChIInChI=1S/C20H27NO/c1-17(2)12-13-19-10-6-7-11-20(19)22-15-14-21-16-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3
InChIKeyKTBRYFWIWUVMTB-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.44
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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Related Compounds

N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087
1-phenyl-N-[[2-(2-phenylethoxy)phenyl]methyl]methanamine
CID 54797328
2-methoxy-N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 83156925
1-(4-methylphenyl)-N-[[2-(2-phenylethoxy)phenyl]methyl]methanamine
CID 54804431
(2R)-4-phenyl-N-[(2-propoxyphenyl)methyl]butan-2-amine
CID 29221946
N-[[2-(2-methoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 39370998
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
N-benzyl-2-[2-(trifluoromethyl)phenoxy]ethanamine
CID 62571624
4-(2-propoxyphenyl)-N-propylbutan-2-amine
CID 104662724
2-(2-ethoxyphenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 39392014
N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 113223004
1-phenyl-N-[[2-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 46736198

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine?
The IUPAC name of N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine (CID 54084041) is N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine.
What is the SMILES notation for N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine?
The canonical SMILES for N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine is CC(C)CCc1ccccc1OCCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine?
The InChIKey is KTBRYFWIWUVMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-17(2)12-13-19-10-6-7-11-20(19)22-15-14-21-16-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3.
What are the key properties of N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine?
N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine has a molecular weight of 297.44 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(3-methylbutyl)phenoxy]ethanamine is sourced from PubChem (CID 54084041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).