propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate

C11H24N2O4 — CID 155023135

IUPACpropan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
SMILESCC(C)OC(=O)NCCCN(CCO)CCO
InChIInChI=1S/C11H24N2O4/c1-10(2)17-11(16)12-4-3-5-13(6-8-14)7-9-15/h10,14-15H,3-9H2,1-2H3,(H,12,16)
InChIKeyXKPHBKXTDONLGF-UHFFFAOYSA-N
MW248.32 g/mol
LogP-0.20
Rot. Bonds9

About propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate

propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate (PubChem CID 155023135) has the molecular formula C11H24N2O4 and a molecular weight of 248.32 g/mol. Its IUPAC name is propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
PubChem CID155023135
Molecular FormulaC11H24N2O4
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Namepropan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
SMILESCC(C)OC(=O)NCCCN(CCO)CCO
InChIInChI=1S/C11H24N2O4/c1-10(2)17-11(16)12-4-3-5-13(6-8-14)7-9-15/h10,14-15H,3-9H2,1-2H3,(H,12,16)
InChIKeyXKPHBKXTDONLGF-UHFFFAOYSA-N
XLogP-0.20
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The IUPAC name of propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate (CID 155023135) is propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate is CC(C)OC(=O)NCCCN(CCO)CCO.
What is the InChIKey of propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The InChIKey is XKPHBKXTDONLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O4/c1-10(2)17-11(16)12-4-3-5-13(6-8-14)7-9-15/h10,14-15H,3-9H2,1-2H3,(H,12,16).
What are the key properties of propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate has a molecular weight of 248.32 g/mol, XLogP of -0.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate is sourced from PubChem (CID 155023135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).