N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide

C11H22N2O4 — CID 139263975

IUPACN-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide
SMILESCC1(C)OC(CO)C(C(=O)NCCCCN)O1
InChIInChI=1S/C11H22N2O4/c1-11(2)16-8(7-14)9(17-11)10(15)13-6-4-3-5-12/h8-9,14H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyJREFXSGGHGYEDF-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.65
Rot. Bonds6

About N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide

N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide (PubChem CID 139263975) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide
PubChem CID139263975
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC NameN-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide
SMILESCC1(C)OC(CO)C(C(=O)NCCCCN)O1
InChIInChI=1S/C11H22N2O4/c1-11(2)16-8(7-14)9(17-11)10(15)13-6-4-3-5-12/h8-9,14H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyJREFXSGGHGYEDF-UHFFFAOYSA-N
XLogP-0.65
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.65
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 N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide?
The IUPAC name of N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide (CID 139263975) is N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide is CC1(C)OC(CO)C(C(=O)NCCCCN)O1.
What is the InChIKey of N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide?
The InChIKey is JREFXSGGHGYEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-11(2)16-8(7-14)9(17-11)10(15)13-6-4-3-5-12/h8-9,14H,3-7,12H2,1-2H3,(H,13,15).
What are the key properties of N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide?
N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide has a molecular weight of 246.31 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 139263975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).