5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol

C16H28N2O2 — CID 18004351

IUPAC5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol
SMILESCc1cc(N(CCCCO)CCCCCO)ccc1N
InChIInChI=1S/C16H28N2O2/c1-14-13-15(7-8-16(14)17)18(10-4-6-12-20)9-3-2-5-11-19/h7-8,13,19-20H,2-6,9-12,17H2,1H3
InChIKeyKXSXHDIPHPLVBT-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.32
Rot. Bonds10

About 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol

5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol (PubChem CID 18004351) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol.

Molecular Properties

Compound Name5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol
PubChem CID18004351
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol
SMILESCc1cc(N(CCCCO)CCCCCO)ccc1N
InChIInChI=1S/C16H28N2O2/c1-14-13-15(7-8-16(14)17)18(10-4-6-12-20)9-3-2-5-11-19/h7-8,13,19-20H,2-6,9-12,17H2,1H3
InChIKeyKXSXHDIPHPLVBT-UHFFFAOYSA-N
XLogP2.32
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol?
The IUPAC name of 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol (CID 18004351) is 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol.
What is the SMILES notation for 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol?
The canonical SMILES for 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol is Cc1cc(N(CCCCO)CCCCCO)ccc1N.
What is the InChIKey of 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol?
The InChIKey is KXSXHDIPHPLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-14-13-15(7-8-16(14)17)18(10-4-6-12-20)9-3-2-5-11-19/h7-8,13,19-20H,2-6,9-12,17H2,1H3.
What are the key properties of 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol?
5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol has a molecular weight of 280.41 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol is sourced from PubChem (CID 18004351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).