(4-aminophenyl) 6-(4-aminophenoxy)hexanoate

C18H22N2O3 — CID 86294322

IUPAC(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
SMILESNc1ccc(OCCCCCC(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C18H22N2O3/c19-14-5-9-16(10-6-14)22-13-3-1-2-4-18(21)23-17-11-7-15(20)8-12-17/h5-12H,1-4,13,19-20H2
InChIKeyIHPFFDHQNHUKRU-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.40
Rot. Bonds8

About (4-aminophenyl) 6-(4-aminophenoxy)hexanoate

(4-aminophenyl) 6-(4-aminophenoxy)hexanoate (PubChem CID 86294322) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (4-aminophenyl) 6-(4-aminophenoxy)hexanoate.

Molecular Properties

Compound Name(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
PubChem CID86294322
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
SMILESNc1ccc(OCCCCCC(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C18H22N2O3/c19-14-5-9-16(10-6-14)22-13-3-1-2-4-18(21)23-17-11-7-15(20)8-12-17/h5-12H,1-4,13,19-20H2
InChIKeyIHPFFDHQNHUKRU-UHFFFAOYSA-N
XLogP3.40
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl) hexadecanoate
CID 12781238
6-(4-aminophenoxy)hexanoic acid
CID 3028577
phenyl 5-phenoxypentanoate
CID 54534861
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
4-(4-aminophenoxy)butanoic acid
CID 14451763
7-[4-(4-aminophenyl)phenoxy]-N-hydroxyheptanamide
CID 89208200
bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate
CID 59445400
6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane
CID 144743016

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 6-(4-aminophenoxy)hexanoate?
The IUPAC name of (4-aminophenyl) 6-(4-aminophenoxy)hexanoate (CID 86294322) is (4-aminophenyl) 6-(4-aminophenoxy)hexanoate.
What is the SMILES notation for (4-aminophenyl) 6-(4-aminophenoxy)hexanoate?
The canonical SMILES for (4-aminophenyl) 6-(4-aminophenoxy)hexanoate is Nc1ccc(OCCCCCC(=O)Oc2ccc(N)cc2)cc1.
What is the InChIKey of (4-aminophenyl) 6-(4-aminophenoxy)hexanoate?
The InChIKey is IHPFFDHQNHUKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c19-14-5-9-16(10-6-14)22-13-3-1-2-4-18(21)23-17-11-7-15(20)8-12-17/h5-12H,1-4,13,19-20H2.
What are the key properties of (4-aminophenyl) 6-(4-aminophenoxy)hexanoate?
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate has a molecular weight of 314.39 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 6-(4-aminophenoxy)hexanoate is sourced from PubChem (CID 86294322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).