7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol

C13H30N2O2 — CID 54130738

IUPAC7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol
SMILESCC(C)(O)CCCCCNC(CO)CCCN
InChIInChI=1S/C13H30N2O2/c1-13(2,17)8-4-3-5-10-15-12(11-16)7-6-9-14/h12,15-17H,3-11,14H2,1-2H3
InChIKeyNUEHHERSBUYTLG-UHFFFAOYSA-N
MW246.39 g/mol
LogP1.01
Rot. Bonds11

About 7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol

7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol (PubChem CID 54130738) has the molecular formula C13H30N2O2 and a molecular weight of 246.39 g/mol. Its IUPAC name is 7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol.

Molecular Properties

Compound Name7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol
PubChem CID54130738
Molecular FormulaC13H30N2O2
Molecular Weight246.39 g/mol
Exact Mass246.23
IUPAC Name7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol
SMILESCC(C)(O)CCCCCNC(CO)CCCN
InChIInChI=1S/C13H30N2O2/c1-13(2,17)8-4-3-5-10-15-12(11-16)7-6-9-14/h12,15-17H,3-11,14H2,1-2H3
InChIKeyNUEHHERSBUYTLG-UHFFFAOYSA-N
XLogP1.01
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 51.01
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-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol?
The IUPAC name of 7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol (CID 54130738) is 7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol.
What is the SMILES notation for 7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol?
The canonical SMILES for 7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol is CC(C)(O)CCCCCNC(CO)CCCN.
What is the InChIKey of 7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol?
The InChIKey is NUEHHERSBUYTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2/c1-13(2,17)8-4-3-5-10-15-12(11-16)7-6-9-14/h12,15-17H,3-11,14H2,1-2H3.
What are the key properties of 7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol?
7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol has a molecular weight of 246.39 g/mol, XLogP of 1.01, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-amino-1-hydroxypentan-2-yl)amino]-2-methylheptan-2-ol is sourced from PubChem (CID 54130738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).