3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline

C35H50N2O2 — CID 20537794

IUPAC3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline
SMILESCCCCOc1cc(N(CC)CC)ccc1-c1cccc(C)c1-c1ccc(N(CC)CC)cc1OCCCC
InChIInChI=1S/C35H50N2O2/c1-8-14-23-38-33-25-28(36(10-3)11-4)19-21-30(33)31-18-16-17-27(7)35(31)32-22-20-29(37(12-5)13-6)26-34(32)39-24-15-9-2/h16-22,25-26H,8-15,23-24H2,1-7H3
InChIKeySEFOBVMFTGOIIJ-UHFFFAOYSA-N
MW530.80 g/mol
LogP9.38
Rot. Bonds16

About 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline

3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline (PubChem CID 20537794) has the molecular formula C35H50N2O2 and a molecular weight of 530.80 g/mol. Its IUPAC name is 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline
PubChem CID20537794
Molecular FormulaC35H50N2O2
Molecular Weight530.80 g/mol
Exact Mass530.39
IUPAC Name3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline
SMILESCCCCOc1cc(N(CC)CC)ccc1-c1cccc(C)c1-c1ccc(N(CC)CC)cc1OCCCC
InChIInChI=1S/C35H50N2O2/c1-8-14-23-38-33-25-28(36(10-3)11-4)19-21-30(33)31-18-16-17-27(7)35(31)32-22-20-29(37(12-5)13-6)26-34(32)39-24-15-9-2/h16-22,25-26H,8-15,23-24H2,1-7H3
InChIKeySEFOBVMFTGOIIJ-UHFFFAOYSA-N
XLogP9.38
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline?
The IUPAC name of 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline (CID 20537794) is 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline.
What is the SMILES notation for 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline?
The canonical SMILES for 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline is CCCCOc1cc(N(CC)CC)ccc1-c1cccc(C)c1-c1ccc(N(CC)CC)cc1OCCCC.
What is the InChIKey of 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline?
The InChIKey is SEFOBVMFTGOIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O2/c1-8-14-23-38-33-25-28(36(10-3)11-4)19-21-30(33)31-18-16-17-27(7)35(31)32-22-20-29(37(12-5)13-6)26-34(32)39-24-15-9-2/h16-22,25-26H,8-15,23-24H2,1-7H3.
What are the key properties of 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline?
3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline has a molecular weight of 530.80 g/mol, XLogP of 9.38, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline is sourced from PubChem (CID 20537794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).