1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol

C27H58N2O2 — CID 21332374

IUPAC1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol
SMILESCCCCCCCCCC(O)CNCCC(C)CNCC(O)CCCCCCCCC
InChIInChI=1S/C27H58N2O2/c1-4-6-8-10-12-14-16-18-26(30)23-28-21-20-25(3)22-29-24-27(31)19-17-15-13-11-9-7-5-2/h25-31H,4-24H2,1-3H3
InChIKeyGSQKZNVFHBRKSN-UHFFFAOYSA-N
MW442.77 g/mol
LogP6.20
Rot. Bonds25

About 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol

1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol (PubChem CID 21332374) has the molecular formula C27H58N2O2 and a molecular weight of 442.77 g/mol. Its IUPAC name is 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol.

Molecular Properties

Compound Name1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol
PubChem CID21332374
Molecular FormulaC27H58N2O2
Molecular Weight442.77 g/mol
Exact Mass442.45
IUPAC Name1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol
SMILESCCCCCCCCCC(O)CNCCC(C)CNCC(O)CCCCCCCCC
InChIInChI=1S/C27H58N2O2/c1-4-6-8-10-12-14-16-18-26(30)23-28-21-20-25(3)22-29-24-27(31)19-17-15-13-11-9-7-5-2/h25-31H,4-24H2,1-3H3
InChIKeyGSQKZNVFHBRKSN-UHFFFAOYSA-N
XLogP6.20
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol?
The IUPAC name of 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol (CID 21332374) is 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol.
What is the SMILES notation for 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol?
The canonical SMILES for 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol is CCCCCCCCCC(O)CNCCC(C)CNCC(O)CCCCCCCCC.
What is the InChIKey of 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol?
The InChIKey is GSQKZNVFHBRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N2O2/c1-4-6-8-10-12-14-16-18-26(30)23-28-21-20-25(3)22-29-24-27(31)19-17-15-13-11-9-7-5-2/h25-31H,4-24H2,1-3H3.
What are the key properties of 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol?
1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol has a molecular weight of 442.77 g/mol, XLogP of 6.20, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-hydroxyundecylamino)-3-methylbutyl]amino]undecan-2-ol is sourced from PubChem (CID 21332374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).