N-butan-2-yl-4-chloro-N-methylbutanamide

C9H18ClNO — CID 63308987

IUPACN-butan-2-yl-4-chloro-N-methylbutanamide
SMILESCCC(C)N(C)C(=O)CCCCl
InChIInChI=1S/C9H18ClNO/c1-4-8(2)11(3)9(12)6-5-7-10/h8H,4-7H2,1-3H3
InChIKeyDMYSZKHKTHMCBS-UHFFFAOYSA-N
MW191.70 g/mol
LogP2.26
Rot. Bonds5

About N-butan-2-yl-4-chloro-N-methylbutanamide

N-butan-2-yl-4-chloro-N-methylbutanamide (PubChem CID 63308987) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-methylbutanamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-N-methylbutanamide
PubChem CID63308987
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN-butan-2-yl-4-chloro-N-methylbutanamide
SMILESCCC(C)N(C)C(=O)CCCCl
InChIInChI=1S/C9H18ClNO/c1-4-8(2)11(3)9(12)6-5-7-10/h8H,4-7H2,1-3H3
InChIKeyDMYSZKHKTHMCBS-UHFFFAOYSA-N
XLogP2.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-methylbutanamide?
The IUPAC name of N-butan-2-yl-4-chloro-N-methylbutanamide (CID 63308987) is N-butan-2-yl-4-chloro-N-methylbutanamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-N-methylbutanamide?
The canonical SMILES for N-butan-2-yl-4-chloro-N-methylbutanamide is CCC(C)N(C)C(=O)CCCCl.
What is the InChIKey of N-butan-2-yl-4-chloro-N-methylbutanamide?
The InChIKey is DMYSZKHKTHMCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-4-8(2)11(3)9(12)6-5-7-10/h8H,4-7H2,1-3H3.
What are the key properties of N-butan-2-yl-4-chloro-N-methylbutanamide?
N-butan-2-yl-4-chloro-N-methylbutanamide has a molecular weight of 191.70 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-N-methylbutanamide is sourced from PubChem (CID 63308987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).