4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid

C12H24ClNO4 — CID 159687836

IUPAC4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid
SMILESCC(C)N(CCCCOC(=O)Cl)C(C)C.O=CO
InChIInChI=1S/C11H22ClNO2.CH2O2/c1-9(2)13(10(3)4)7-5-6-8-15-11(12)14;2-1-3/h9-10H,5-8H2,1-4H3;1H,(H,2,3)
InChIKeyMWAITURHIFKYNS-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.96
Rot. Bonds7

About 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid

4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid (PubChem CID 159687836) has the molecular formula C12H24ClNO4 and a molecular weight of 281.78 g/mol. Its IUPAC name is 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid.

Molecular Properties

Compound Name4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid
PubChem CID159687836
Molecular FormulaC12H24ClNO4
Molecular Weight281.78 g/mol
Exact Mass281.14
IUPAC Name4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid
SMILESCC(C)N(CCCCOC(=O)Cl)C(C)C.O=CO
InChIInChI=1S/C11H22ClNO2.CH2O2/c1-9(2)13(10(3)4)7-5-6-8-15-11(12)14;2-1-3/h9-10H,5-8H2,1-4H3;1H,(H,2,3)
InChIKeyMWAITURHIFKYNS-UHFFFAOYSA-N
XLogP2.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[di(propan-2-yl)amino]propyl carbamate
CID 175431360
formic acid;2-methylpropyl carbonochloridate
CID 160930750
nonadecyl carbonochloridate
CID 20513602
henicosyl carbonochloridate
CID 14150828
4-(dihydroxyamino)oxybutyl carbonochloridate
CID 89030759
2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate
CID 170122813
[7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate
CID 170161963
N',N'-di(propan-2-yl)butane-1,4-diamine
CID 15365351
O-[3-[di(propan-2-yl)amino]propyl]hydroxylamine;dihydrochloride
CID 86737967
hexadec-15-enyl carbonochloridate
CID 139984771
4-[bis(2-hydroxypropyl)amino]butyl acetate
CID 172710153
2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid
CID 174735571

Frequently Asked Questions

What is the IUPAC name of 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid?
The IUPAC name of 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid (CID 159687836) is 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid.
What is the SMILES notation for 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid?
The canonical SMILES for 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid is CC(C)N(CCCCOC(=O)Cl)C(C)C.O=CO.
What is the InChIKey of 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid?
The InChIKey is MWAITURHIFKYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO2.CH2O2/c1-9(2)13(10(3)4)7-5-6-8-15-11(12)14;2-1-3/h9-10H,5-8H2,1-4H3;1H,(H,2,3).
What are the key properties of 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid?
4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid has a molecular weight of 281.78 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(propan-2-yl)amino]butyl carbonochloridate;formic acid is sourced from PubChem (CID 159687836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).