N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline

C27H41N3O3 — CID 71169548

IUPACN,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline
SMILESCCCOCCOCCOCCN(CCC)c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H41N3O3/c1-5-15-30(16-18-32-20-22-33-21-19-31-17-6-2)27-13-9-25(10-14-27)28-23-24-7-11-26(12-8-24)29(3)4/h7-14,23H,5-6,15-22H2,1-4H3/b28-23+
InChIKeyVWHUSFKDILEYIP-WEMUOSSPSA-N
MW455.64 g/mol
LogP5.18
Rot. Bonds17

About N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline

N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline (PubChem CID 71169548) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline
PubChem CID71169548
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC NameN,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline
SMILESCCCOCCOCCOCCN(CCC)c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H41N3O3/c1-5-15-30(16-18-32-20-22-33-21-19-31-17-6-2)27-13-9-25(10-14-27)28-23-24-7-11-26(12-8-24)29(3)4/h7-14,23H,5-6,15-22H2,1-4H3/b28-23+
InChIKeyVWHUSFKDILEYIP-WEMUOSSPSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline (CID 71169548) is N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline is CCCOCCOCCOCCN(CCC)c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline?
The InChIKey is VWHUSFKDILEYIP-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-5-15-30(16-18-32-20-22-33-21-19-31-17-6-2)27-13-9-25(10-14-27)28-23-24-7-11-26(12-8-24)29(3)4/h7-14,23H,5-6,15-22H2,1-4H3/b28-23+.
What are the key properties of N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline?
N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline has a molecular weight of 455.64 g/mol, XLogP of 5.18, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline is sourced from PubChem (CID 71169548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).