7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol

C18H40N2O2 — CID 90778428

IUPAC7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol
SMILESCCCCCCC(C)(CO)NC(CC)(CO)CCCCCN
InChIInChI=1S/C18H40N2O2/c1-4-6-7-9-12-17(3,15-21)20-18(5-2,16-22)13-10-8-11-14-19/h20-22H,4-16,19H2,1-3H3
InChIKeySAMLRQKZIBISOD-UHFFFAOYSA-N
MW316.53 g/mol
LogP2.96
Rot. Bonds15

About 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol

7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol (PubChem CID 90778428) has the molecular formula C18H40N2O2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol.

Molecular Properties

Compound Name7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol
PubChem CID90778428
Molecular FormulaC18H40N2O2
Molecular Weight316.53 g/mol
Exact Mass316.31
IUPAC Name7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol
SMILESCCCCCCC(C)(CO)NC(CC)(CO)CCCCCN
InChIInChI=1S/C18H40N2O2/c1-4-6-7-9-12-17(3,15-21)20-18(5-2,16-22)13-10-8-11-14-19/h20-22H,4-16,19H2,1-3H3
InChIKeySAMLRQKZIBISOD-UHFFFAOYSA-N
XLogP2.96
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 52.96
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 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol?
The IUPAC name of 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol (CID 90778428) is 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol.
What is the SMILES notation for 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol?
The canonical SMILES for 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol is CCCCCCC(C)(CO)NC(CC)(CO)CCCCCN.
What is the InChIKey of 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol?
The InChIKey is SAMLRQKZIBISOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2O2/c1-4-6-7-9-12-17(3,15-21)20-18(5-2,16-22)13-10-8-11-14-19/h20-22H,4-16,19H2,1-3H3.
What are the key properties of 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol?
7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol has a molecular weight of 316.53 g/mol, XLogP of 2.96, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-ethyl-2-[(1-hydroxy-2-methyloctan-2-yl)amino]heptan-1-ol is sourced from PubChem (CID 90778428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).