N,N-di(butan-2-yl)carbamoyl chloride

C9H18ClNO — CID 3015862

IUPACN,N-di(butan-2-yl)carbamoyl chloride
SMILESCCC(C)N(C(=O)Cl)C(C)CC
InChIInChI=1S/C9H18ClNO/c1-5-7(3)11(9(10)12)8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyQVMFDLLOVZUZLH-UHFFFAOYSA-N
MW191.70 g/mol
LogP3.24
Rot. Bonds4

About N,N-di(butan-2-yl)carbamoyl chloride

N,N-di(butan-2-yl)carbamoyl chloride (PubChem CID 3015862) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N,N-di(butan-2-yl)carbamoyl chloride.

Molecular Properties

Compound NameN,N-di(butan-2-yl)carbamoyl chloride
PubChem CID3015862
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN,N-di(butan-2-yl)carbamoyl chloride
SMILESCCC(C)N(C(=O)Cl)C(C)CC
InChIInChI=1S/C9H18ClNO/c1-5-7(3)11(9(10)12)8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyQVMFDLLOVZUZLH-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 53.24
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,N-di(butan-2-yl)carbamoyl chloride?
The IUPAC name of N,N-di(butan-2-yl)carbamoyl chloride (CID 3015862) is N,N-di(butan-2-yl)carbamoyl chloride.
What is the SMILES notation for N,N-di(butan-2-yl)carbamoyl chloride?
The canonical SMILES for N,N-di(butan-2-yl)carbamoyl chloride is CCC(C)N(C(=O)Cl)C(C)CC.
What is the InChIKey of N,N-di(butan-2-yl)carbamoyl chloride?
The InChIKey is QVMFDLLOVZUZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-5-7(3)11(9(10)12)8(4)6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of N,N-di(butan-2-yl)carbamoyl chloride?
N,N-di(butan-2-yl)carbamoyl chloride has a molecular weight of 191.70 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(butan-2-yl)carbamoyl chloride is sourced from PubChem (CID 3015862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).