N,N-dibutylcarbamoyl chloride;hydrochloride

C9H19Cl2NO — CID 141018315

IUPACN,N-dibutylcarbamoyl chloride;hydrochloride
SMILESCCCCN(CCCC)C(=O)Cl.Cl
InChIInChI=1S/C9H18ClNO.ClH/c1-3-5-7-11(9(10)12)8-6-4-2;/h3-8H2,1-2H3;1H
InChIKeyIEXNMFKBYNFBKX-UHFFFAOYSA-N
MW228.16 g/mol
LogP3.67
Rot. Bonds6

About N,N-dibutylcarbamoyl chloride;hydrochloride

N,N-dibutylcarbamoyl chloride;hydrochloride (PubChem CID 141018315) has the molecular formula C9H19Cl2NO and a molecular weight of 228.16 g/mol. Its IUPAC name is N,N-dibutylcarbamoyl chloride;hydrochloride.

Molecular Properties

Compound NameN,N-dibutylcarbamoyl chloride;hydrochloride
PubChem CID141018315
Molecular FormulaC9H19Cl2NO
Molecular Weight228.16 g/mol
Exact Mass227.08
IUPAC NameN,N-dibutylcarbamoyl chloride;hydrochloride
SMILESCCCCN(CCCC)C(=O)Cl.Cl
InChIInChI=1S/C9H18ClNO.ClH/c1-3-5-7-11(9(10)12)8-6-4-2;/h3-8H2,1-2H3;1H
InChIKeyIEXNMFKBYNFBKX-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 53.67
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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Related Compounds

N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride
CID 176728208
N-butyl-N-(2-chloroethyl)propanamide
CID 63390792
1-butyl-1-(chloromethyl)-3,3-dimethylurea
CID 21398164
N-butyl-N-heptylacetamide
CID 91713167
butyl(hydroxymethyl)carbamic acid
CID 175092275
N,N-dibutyl-3-chloro-2-methylpropanamide
CID 62728082
N-butyl-N-ethylpentanamide
CID 4629847
CID 177477585
CID 177477585
1,1-dibutyl-3-methyl-3-sulfanylurea
CID 88793941
1-butyl-1-dodecylurea
CID 168918855
2-[butyl(methyl)amino]acetyl chloride
CID 39248237
N-hexyl-N-methylcarbamoyl chloride
CID 23509235

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylcarbamoyl chloride;hydrochloride?
The IUPAC name of N,N-dibutylcarbamoyl chloride;hydrochloride (CID 141018315) is N,N-dibutylcarbamoyl chloride;hydrochloride.
What is the SMILES notation for N,N-dibutylcarbamoyl chloride;hydrochloride?
The canonical SMILES for N,N-dibutylcarbamoyl chloride;hydrochloride is CCCCN(CCCC)C(=O)Cl.Cl.
What is the InChIKey of N,N-dibutylcarbamoyl chloride;hydrochloride?
The InChIKey is IEXNMFKBYNFBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO.ClH/c1-3-5-7-11(9(10)12)8-6-4-2;/h3-8H2,1-2H3;1H.
What are the key properties of N,N-dibutylcarbamoyl chloride;hydrochloride?
N,N-dibutylcarbamoyl chloride;hydrochloride has a molecular weight of 228.16 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylcarbamoyl chloride;hydrochloride is sourced from PubChem (CID 141018315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).