N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline

C22H31NO2 — CID 54801693

IUPACN-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
SMILESCCCCOc1ccccc1NCCOc1ccccc1C(C)CC
InChIInChI=1S/C22H31NO2/c1-4-6-16-24-22-14-10-8-12-20(22)23-15-17-25-21-13-9-7-11-19(21)18(3)5-2/h7-14,18,23H,4-6,15-17H2,1-3H3
InChIKeyQNQPNXKZPDVRHR-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.87
Rot. Bonds11

About N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline

N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline (PubChem CID 54801693) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline.

Molecular Properties

Compound NameN-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
PubChem CID54801693
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
SMILESCCCCOc1ccccc1NCCOc1ccccc1C(C)CC
InChIInChI=1S/C22H31NO2/c1-4-6-16-24-22-14-10-8-12-20(22)23-15-17-25-21-13-9-7-11-19(21)18(3)5-2/h7-14,18,23H,4-6,15-17H2,1-3H3
InChIKeyQNQPNXKZPDVRHR-UHFFFAOYSA-N
XLogP5.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.87
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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Related Compounds

N-[2-(2-butan-2-ylphenoxy)ethyl]-2-ethoxyaniline
CID 54798092
N-[3-(2-butan-2-ylphenoxy)propyl]butan-1-amine
CID 2923717
N-[3-[2-[(2R)-butan-2-yl]phenoxy]propyl]butan-1-amine
CID 2299738
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline
CID 54797877
2-ethoxy-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54798096
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline
CID 54797761
2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
CID 54801671
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4-dimethylaniline
CID 54796234
N-[2-(2-butan-2-ylphenoxy)ethyl]-5-chloro-2-methylaniline
CID 54798469
N-[3-(2-butan-2-ylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2923118
4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
CID 54802814
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
CID 54799143

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline?
The IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline (CID 54801693) is N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline.
What is the SMILES notation for N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline?
The canonical SMILES for N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline is CCCCOc1ccccc1NCCOc1ccccc1C(C)CC.
What is the InChIKey of N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline?
The InChIKey is QNQPNXKZPDVRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-4-6-16-24-22-14-10-8-12-20(22)23-15-17-25-21-13-9-7-11-19(21)18(3)5-2/h7-14,18,23H,4-6,15-17H2,1-3H3.
What are the key properties of N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline?
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline has a molecular weight of 341.50 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline is sourced from PubChem (CID 54801693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).