N-(2-chloro-3-methoxypropyl)-N-methylbutanamide

C9H18ClNO2 — CID 63397825

IUPACN-(2-chloro-3-methoxypropyl)-N-methylbutanamide
SMILESCCCC(=O)N(C)CC(Cl)COC
InChIInChI=1S/C9H18ClNO2/c1-4-5-9(12)11(2)6-8(10)7-13-3/h8H,4-7H2,1-3H3
InChIKeyKGKVDPDVYYHAJP-UHFFFAOYSA-N
MW207.70 g/mol
LogP1.50
Rot. Bonds6

About N-(2-chloro-3-methoxypropyl)-N-methylbutanamide

N-(2-chloro-3-methoxypropyl)-N-methylbutanamide (PubChem CID 63397825) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-N-methylbutanamide
PubChem CID63397825
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC NameN-(2-chloro-3-methoxypropyl)-N-methylbutanamide
SMILESCCCC(=O)N(C)CC(Cl)COC
InChIInChI=1S/C9H18ClNO2/c1-4-5-9(12)11(2)6-8(10)7-13-3/h8H,4-7H2,1-3H3
InChIKeyKGKVDPDVYYHAJP-UHFFFAOYSA-N
XLogP1.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-chloro-3-methoxypropyl)-N-methylbutanamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methylbutanamide (CID 63397825) is N-(2-chloro-3-methoxypropyl)-N-methylbutanamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N-methylbutanamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N-methylbutanamide is CCCC(=O)N(C)CC(Cl)COC.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N-methylbutanamide?
The InChIKey is KGKVDPDVYYHAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2/c1-4-5-9(12)11(2)6-8(10)7-13-3/h8H,4-7H2,1-3H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-N-methylbutanamide?
N-(2-chloro-3-methoxypropyl)-N-methylbutanamide has a molecular weight of 207.70 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-N-methylbutanamide is sourced from PubChem (CID 63397825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).