methyl N-[4-(4-aminobutyl)phenyl]carbamate

C12H18N2O2 — CID 117318517

IUPACmethyl N-[4-(4-aminobutyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CCCCN)cc1
InChIInChI=1S/C12H18N2O2/c1-16-12(15)14-11-7-5-10(6-8-11)4-2-3-9-13/h5-8H,2-4,9,13H2,1H3,(H,14,15)
InChIKeyUIHBLKGXLAAVMG-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.15
Rot. Bonds5

About methyl N-[4-(4-aminobutyl)phenyl]carbamate

methyl N-[4-(4-aminobutyl)phenyl]carbamate (PubChem CID 117318517) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl N-[4-(4-aminobutyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(4-aminobutyl)phenyl]carbamate
PubChem CID117318517
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl N-[4-(4-aminobutyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CCCCN)cc1
InChIInChI=1S/C12H18N2O2/c1-16-12(15)14-11-7-5-10(6-8-11)4-2-3-9-13/h5-8H,2-4,9,13H2,1H3,(H,14,15)
InChIKeyUIHBLKGXLAAVMG-UHFFFAOYSA-N
XLogP2.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 methyl N-[4-(4-aminobutyl)phenyl]carbamate?
The IUPAC name of methyl N-[4-(4-aminobutyl)phenyl]carbamate (CID 117318517) is methyl N-[4-(4-aminobutyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-(4-aminobutyl)phenyl]carbamate?
The canonical SMILES for methyl N-[4-(4-aminobutyl)phenyl]carbamate is COC(=O)Nc1ccc(CCCCN)cc1.
What is the InChIKey of methyl N-[4-(4-aminobutyl)phenyl]carbamate?
The InChIKey is UIHBLKGXLAAVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-16-12(15)14-11-7-5-10(6-8-11)4-2-3-9-13/h5-8H,2-4,9,13H2,1H3,(H,14,15).
What are the key properties of methyl N-[4-(4-aminobutyl)phenyl]carbamate?
methyl N-[4-(4-aminobutyl)phenyl]carbamate has a molecular weight of 222.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(4-aminobutyl)phenyl]carbamate is sourced from PubChem (CID 117318517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).