N-butyl-N-propan-2-ylcarbamoyl chloride

C8H16ClNO — CID 87810245

IUPACN-butyl-N-propan-2-ylcarbamoyl chloride
SMILESCCCCN(C(=O)Cl)C(C)C
InChIInChI=1S/C8H16ClNO/c1-4-5-6-10(7(2)3)8(9)11/h7H,4-6H2,1-3H3
InChIKeyUUIAURLEXDQVRX-UHFFFAOYSA-N
MW177.67 g/mol
LogP2.86
Rot. Bonds4

About N-butyl-N-propan-2-ylcarbamoyl chloride

N-butyl-N-propan-2-ylcarbamoyl chloride (PubChem CID 87810245) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is N-butyl-N-propan-2-ylcarbamoyl chloride.

Molecular Properties

Compound NameN-butyl-N-propan-2-ylcarbamoyl chloride
PubChem CID87810245
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC NameN-butyl-N-propan-2-ylcarbamoyl chloride
SMILESCCCCN(C(=O)Cl)C(C)C
InChIInChI=1S/C8H16ClNO/c1-4-5-6-10(7(2)3)8(9)11/h7H,4-6H2,1-3H3
InChIKeyUUIAURLEXDQVRX-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-propan-2-ylcarbamoyl chloride?
The IUPAC name of N-butyl-N-propan-2-ylcarbamoyl chloride (CID 87810245) is N-butyl-N-propan-2-ylcarbamoyl chloride.
What is the SMILES notation for N-butyl-N-propan-2-ylcarbamoyl chloride?
The canonical SMILES for N-butyl-N-propan-2-ylcarbamoyl chloride is CCCCN(C(=O)Cl)C(C)C.
What is the InChIKey of N-butyl-N-propan-2-ylcarbamoyl chloride?
The InChIKey is UUIAURLEXDQVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-4-5-6-10(7(2)3)8(9)11/h7H,4-6H2,1-3H3.
What are the key properties of N-butyl-N-propan-2-ylcarbamoyl chloride?
N-butyl-N-propan-2-ylcarbamoyl chloride has a molecular weight of 177.67 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-propan-2-ylcarbamoyl chloride is sourced from PubChem (CID 87810245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).