N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine

C16H28ClNO — CID 102900989

IUPACN-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine
SMILESClCCCN(CC1CCC2(CCCC2)O1)C1CCC1
InChIInChI=1S/C16H28ClNO/c17-11-4-12-18(14-5-3-6-14)13-15-7-10-16(19-15)8-1-2-9-16/h14-15H,1-13H2
InChIKeyKXYSPFWMTYZEGE-UHFFFAOYSA-N
MW285.86 g/mol
LogP3.96
Rot. Bonds6

About N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine

N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine (PubChem CID 102900989) has the molecular formula C16H28ClNO and a molecular weight of 285.86 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine
PubChem CID102900989
Molecular FormulaC16H28ClNO
Molecular Weight285.86 g/mol
Exact Mass285.19
IUPAC NameN-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine
SMILESClCCCN(CC1CCC2(CCCC2)O1)C1CCC1
InChIInChI=1S/C16H28ClNO/c17-11-4-12-18(14-5-3-6-14)13-15-7-10-16(19-15)8-1-2-9-16/h14-15H,1-13H2
InChIKeyKXYSPFWMTYZEGE-UHFFFAOYSA-N
XLogP3.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 53.96
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-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine?
The IUPAC name of N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine (CID 102900989) is N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine.
What is the SMILES notation for N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine?
The canonical SMILES for N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine is ClCCCN(CC1CCC2(CCCC2)O1)C1CCC1.
What is the InChIKey of N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine?
The InChIKey is KXYSPFWMTYZEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO/c17-11-4-12-18(14-5-3-6-14)13-15-7-10-16(19-15)8-1-2-9-16/h14-15H,1-13H2.
What are the key properties of N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine?
N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine has a molecular weight of 285.86 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclobutanamine is sourced from PubChem (CID 102900989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).