butan-1-amine;ethyl carbonochloridate

C7H16ClNO2 — CID 90976832

IUPACbutan-1-amine;ethyl carbonochloridate
SMILESCCCCN.CCOC(=O)Cl
InChIInChI=1S/C4H11N.C3H5ClO2/c1-2-3-4-5;1-2-6-3(4)5/h2-5H2,1H3;2H2,1H3
InChIKeyVFRTXZDKFHTDFU-UHFFFAOYSA-N
MW181.66 g/mol
LogP2.13
Rot. Bonds3

About butan-1-amine;ethyl carbonochloridate

butan-1-amine;ethyl carbonochloridate (PubChem CID 90976832) has the molecular formula C7H16ClNO2 and a molecular weight of 181.66 g/mol. Its IUPAC name is butan-1-amine;ethyl carbonochloridate.

Molecular Properties

Compound Namebutan-1-amine;ethyl carbonochloridate
PubChem CID90976832
Molecular FormulaC7H16ClNO2
Molecular Weight181.66 g/mol
Exact Mass181.09
IUPAC Namebutan-1-amine;ethyl carbonochloridate
SMILESCCCCN.CCOC(=O)Cl
InChIInChI=1S/C4H11N.C3H5ClO2/c1-2-3-4-5;1-2-6-3(4)5/h2-5H2,1H3;2H2,1H3
InChIKeyVFRTXZDKFHTDFU-UHFFFAOYSA-N
XLogP2.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.66
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-1-amine;ethyl carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;ethyl carbonochloridate?
The IUPAC name of butan-1-amine;ethyl carbonochloridate (CID 90976832) is butan-1-amine;ethyl carbonochloridate.
What is the SMILES notation for butan-1-amine;ethyl carbonochloridate?
The canonical SMILES for butan-1-amine;ethyl carbonochloridate is CCCCN.CCOC(=O)Cl.
What is the InChIKey of butan-1-amine;ethyl carbonochloridate?
The InChIKey is VFRTXZDKFHTDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C3H5ClO2/c1-2-3-4-5;1-2-6-3(4)5/h2-5H2,1H3;2H2,1H3.
What are the key properties of butan-1-amine;ethyl carbonochloridate?
butan-1-amine;ethyl carbonochloridate has a molecular weight of 181.66 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;ethyl carbonochloridate is sourced from PubChem (CID 90976832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).