butyl N-butylcarbamate;molecular hydrogen

C9H21NO2 — CID 142164887

IUPACbutyl N-butylcarbamate;molecular hydrogen
SMILESCCCCNC(=O)OCCCC.[H][H]
InChIInChI=1S/C9H19NO2.H2/c1-3-5-7-10-9(11)12-8-6-4-2;/h3-8H2,1-2H3,(H,10,11);1H
InChIKeyFASLAQRQHKYJGP-UHFFFAOYSA-N
MW175.27 g/mol
LogP2.56
Rot. Bonds6

About butyl N-butylcarbamate;molecular hydrogen

butyl N-butylcarbamate;molecular hydrogen (PubChem CID 142164887) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is butyl N-butylcarbamate;molecular hydrogen.

Molecular Properties

Compound Namebutyl N-butylcarbamate;molecular hydrogen
PubChem CID142164887
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Namebutyl N-butylcarbamate;molecular hydrogen
SMILESCCCCNC(=O)OCCCC.[H][H]
InChIInChI=1S/C9H19NO2.H2/c1-3-5-7-10-9(11)12-8-6-4-2;/h3-8H2,1-2H3,(H,10,11);1H
InChIKeyFASLAQRQHKYJGP-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl N-(3-hydroxypropyl)carbamate
CID 57302125
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
azane;octyl N-octylcarbamate
CID 175531380
12-sulfanyldodecyl N-butylcarbamate
CID 102593789
4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid
CID 18730715
2-(propylamino)ethyl N-butylcarbamate
CID 79338122
2-trimethylsilylethyl N-butylcarbamate
CID 102394632
2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl N-butylcarbamate
CID 87800819
3-[3-(butylamino)propoxy]propyl N-butylcarbamate
CID 87800133

Frequently Asked Questions

What is the IUPAC name of butyl N-butylcarbamate;molecular hydrogen?
The IUPAC name of butyl N-butylcarbamate;molecular hydrogen (CID 142164887) is butyl N-butylcarbamate;molecular hydrogen.
What is the SMILES notation for butyl N-butylcarbamate;molecular hydrogen?
The canonical SMILES for butyl N-butylcarbamate;molecular hydrogen is CCCCNC(=O)OCCCC.[H][H].
What is the InChIKey of butyl N-butylcarbamate;molecular hydrogen?
The InChIKey is FASLAQRQHKYJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.H2/c1-3-5-7-10-9(11)12-8-6-4-2;/h3-8H2,1-2H3,(H,10,11);1H.
What are the key properties of butyl N-butylcarbamate;molecular hydrogen?
butyl N-butylcarbamate;molecular hydrogen has a molecular weight of 175.27 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-butylcarbamate;molecular hydrogen is sourced from PubChem (CID 142164887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).