N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide

C13H24ClNO — CID 104555564

IUPACN-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide
SMILESCC(CCl)N(C)C(=O)C1CCCCCCC1
InChIInChI=1S/C13H24ClNO/c1-11(10-14)15(2)13(16)12-8-6-4-3-5-7-9-12/h11-12H,3-10H2,1-2H3
InChIKeyTTXFXJONFFXWDL-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.43
Rot. Bonds3

About N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide

N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide (PubChem CID 104555564) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide
PubChem CID104555564
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC NameN-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide
SMILESCC(CCl)N(C)C(=O)C1CCCCCCC1
InChIInChI=1S/C13H24ClNO/c1-11(10-14)15(2)13(16)12-8-6-4-3-5-7-9-12/h11-12H,3-10H2,1-2H3
InChIKeyTTXFXJONFFXWDL-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.43
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-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide?
The IUPAC name of N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide (CID 104555564) is N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide is CC(CCl)N(C)C(=O)C1CCCCCCC1.
What is the InChIKey of N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide?
The InChIKey is TTXFXJONFFXWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-11(10-14)15(2)13(16)12-8-6-4-3-5-7-9-12/h11-12H,3-10H2,1-2H3.
What are the key properties of N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide?
N-(1-chloropropan-2-yl)-N-methylcyclooctanecarboxamide has a molecular weight of 245.79 g/mol, XLogP of 3.43, 3 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-methylcyclooctanecarboxamide is sourced from PubChem (CID 104555564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).