N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine

C21H29NO — CID 2936074

IUPACN-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine
SMILESCCC(C)c1ccccc1OCCCN(C)Cc1ccccc1
InChIInChI=1S/C21H29NO/c1-4-18(2)20-13-8-9-14-21(20)23-16-10-15-22(3)17-19-11-6-5-7-12-19/h5-9,11-14,18H,4,10,15-17H2,1-3H3
InChIKeyVKZUXKFTDPLPAS-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.10
Rot. Bonds9

About N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine

N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine (PubChem CID 2936074) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine
PubChem CID2936074
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine
SMILESCCC(C)c1ccccc1OCCCN(C)Cc1ccccc1
InChIInChI=1S/C21H29NO/c1-4-18(2)20-13-8-9-14-21(20)23-16-10-15-22(3)17-19-11-6-5-7-12-19/h5-9,11-14,18H,4,10,15-17H2,1-3H3
InChIKeyVKZUXKFTDPLPAS-UHFFFAOYSA-N
XLogP5.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
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-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine?
The IUPAC name of N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine (CID 2936074) is N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine?
The canonical SMILES for N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine is CCC(C)c1ccccc1OCCCN(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine?
The InChIKey is VKZUXKFTDPLPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-18(2)20-13-8-9-14-21(20)23-16-10-15-22(3)17-19-11-6-5-7-12-19/h5-9,11-14,18H,4,10,15-17H2,1-3H3.
What are the key properties of N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine?
N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine has a molecular weight of 311.47 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-butan-2-ylphenoxy)-N-methylpropan-1-amine is sourced from PubChem (CID 2936074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).