4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol

C16H29N3O3 — CID 144755561

IUPAC4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol
SMILESCNc1cc(N(CCCCO)CCCCO)c(OC)cc1N
InChIInChI=1S/C16H29N3O3/c1-18-14-12-15(16(22-2)11-13(14)17)19(7-3-5-9-20)8-4-6-10-21/h11-12,18,20-21H,3-10,17H2,1-2H3
InChIKeyAETNGOUNMLVYOM-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.67
Rot. Bonds11

About 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol

4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol (PubChem CID 144755561) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol.

Molecular Properties

Compound Name4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol
PubChem CID144755561
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol
SMILESCNc1cc(N(CCCCO)CCCCO)c(OC)cc1N
InChIInChI=1S/C16H29N3O3/c1-18-14-12-15(16(22-2)11-13(14)17)19(7-3-5-9-20)8-4-6-10-21/h11-12,18,20-21H,3-10,17H2,1-2H3
InChIKeyAETNGOUNMLVYOM-UHFFFAOYSA-N
XLogP1.67
TPSA90.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol?
The IUPAC name of 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol (CID 144755561) is 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol.
What is the SMILES notation for 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol?
The canonical SMILES for 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol is CNc1cc(N(CCCCO)CCCCO)c(OC)cc1N.
What is the InChIKey of 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol?
The InChIKey is AETNGOUNMLVYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-18-14-12-15(16(22-2)11-13(14)17)19(7-3-5-9-20)8-4-6-10-21/h11-12,18,20-21H,3-10,17H2,1-2H3.
What are the key properties of 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol?
4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol has a molecular weight of 311.43 g/mol, XLogP of 1.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol is sourced from PubChem (CID 144755561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).