N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide

C9H18ClNO — CID 104555865

IUPACN-(1-chloropropan-2-yl)-N,3-dimethylbutanamide
SMILESCC(C)CC(=O)N(C)C(C)CCl
InChIInChI=1S/C9H18ClNO/c1-7(2)5-9(12)11(4)8(3)6-10/h7-8H,5-6H2,1-4H3
InChIKeyUBJPCKOOTFJLPK-UHFFFAOYSA-N
MW191.70 g/mol
LogP2.12
Rot. Bonds4

About N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide

N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide (PubChem CID 104555865) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-N,3-dimethylbutanamide
PubChem CID104555865
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN-(1-chloropropan-2-yl)-N,3-dimethylbutanamide
SMILESCC(C)CC(=O)N(C)C(C)CCl
InChIInChI=1S/C9H18ClNO/c1-7(2)5-9(12)11(4)8(3)6-10/h7-8H,5-6H2,1-4H3
InChIKeyUBJPCKOOTFJLPK-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloropropan-2-yl)-N-methylacetamide
CID 104555726
N-(1-chloropropan-2-yl)-N,2-dimethylpropanamide
CID 104555861
N-ethyl-N,3-dimethylbutanamide
CID 18505916
2-chloro-N-methyl-N-[(2R)-4-methylpentan-2-yl]acetamide
CID 93344235
N-(1-chloropropan-2-yl)-N-methyl-2-(oxolan-2-yl)acetamide
CID 104555697
2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide
CID 104555837
lithium (2S)-3-methyl-2-[methyl(3-methylbutanoyl)amino]butanoate
CID 139750048
N-(1-chloropropan-2-yl)-N,2,2,3,3-pentamethylcyclopropane-1-carboxamide
CID 104555692
N-(1-chloropropan-2-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212667
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 134003876
N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 104555801
N-(1-chloropropan-2-yl)-N-methylcyclobutanecarboxamide
CID 104555934

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide?
The IUPAC name of N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide (CID 104555865) is N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide is CC(C)CC(=O)N(C)C(C)CCl.
What is the InChIKey of N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide?
The InChIKey is UBJPCKOOTFJLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-7(2)5-9(12)11(4)8(3)6-10/h7-8H,5-6H2,1-4H3.
What are the key properties of N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide?
N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide has a molecular weight of 191.70 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide is sourced from PubChem (CID 104555865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).