4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline

C44H76N2O5 — CID 139775210

IUPAC4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline
SMILESCCCCCCCON(OCCCCCCC)c1ccc(C(OCCC)c2ccc(N(OCCCCCCC)OCCCCCCC)cc2)cc1
InChIInChI=1S/C44H76N2O5/c1-6-11-15-19-23-36-48-45(49-37-24-20-16-12-7-2)42-31-27-40(28-32-42)44(47-35-10-5)41-29-33-43(34-30-41)46(50-38-25-21-17-13-8-3)51-39-26-22-18-14-9-4/h27-34,44H,6-26,35-39H2,1-5H3
InChIKeyKPFNCZIPIIHBRO-UHFFFAOYSA-N
MW713.10 g/mol
LogP13.42
Rot. Bonds35

About 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline

4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline (PubChem CID 139775210) has the molecular formula C44H76N2O5 and a molecular weight of 713.10 g/mol. Its IUPAC name is 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline.

Molecular Properties

Compound Name4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline
PubChem CID139775210
Molecular FormulaC44H76N2O5
Molecular Weight713.10 g/mol
Exact Mass712.58
IUPAC Name4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline
SMILESCCCCCCCON(OCCCCCCC)c1ccc(C(OCCC)c2ccc(N(OCCCCCCC)OCCCCCCC)cc2)cc1
InChIInChI=1S/C44H76N2O5/c1-6-11-15-19-23-36-48-45(49-37-24-20-16-12-7-2)42-31-27-40(28-32-42)44(47-35-10-5)41-29-33-43(34-30-41)46(50-38-25-21-17-13-8-3)51-39-26-22-18-14-9-4/h27-34,44H,6-26,35-39H2,1-5H3
InChIKeyKPFNCZIPIIHBRO-UHFFFAOYSA-N
XLogP13.42
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.10
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dipropylamino)phenyl]-propoxymethyl]-N,N-dipropylaniline
CID 139775188
1-methyl-4-[phenyl(propoxy)methyl]benzene
CID 54382280
1-(N-tetradecoxyanilino)propan-1-ol
CID 174639561
didecoxymethylbenzene
CID 150039155
1-phenyl-1-tetradecoxyhydrazine
CID 151258188
4-(1-heptoxyethyl)aniline
CID 61263162
N-dimethylsilyl-N-tetradecoxyaniline
CID 174478606
4-hexoxy-N,N-dimethylaniline
CID 19782341
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol
CID 171863238
1-(1-propoxypropoxy)hexane
CID 89482622
bis(4-octoxyphenyl)methanol
CID 139262063

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline?
The IUPAC name of 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline (CID 139775210) is 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline.
What is the SMILES notation for 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline?
The canonical SMILES for 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline is CCCCCCCON(OCCCCCCC)c1ccc(C(OCCC)c2ccc(N(OCCCCCCC)OCCCCCCC)cc2)cc1.
What is the InChIKey of 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline?
The InChIKey is KPFNCZIPIIHBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N2O5/c1-6-11-15-19-23-36-48-45(49-37-24-20-16-12-7-2)42-31-27-40(28-32-42)44(47-35-10-5)41-29-33-43(34-30-41)46(50-38-25-21-17-13-8-3)51-39-26-22-18-14-9-4/h27-34,44H,6-26,35-39H2,1-5H3.
What are the key properties of 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline?
4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline has a molecular weight of 713.10 g/mol, XLogP of 13.42, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diheptoxyamino)phenyl]-propoxymethyl]-N,N-diheptoxyaniline is sourced from PubChem (CID 139775210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).