N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine

C9H18ClNO — CID 65024836

IUPACN-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine
SMILESCCC(C)(CCl)NC1CCOC1
InChIInChI=1S/C9H18ClNO/c1-3-9(2,7-10)11-8-4-5-12-6-8/h8,11H,3-7H2,1-2H3
InChIKeyVMFIPRBYLKSLME-UHFFFAOYSA-N
MW191.70 g/mol
LogP1.77
Rot. Bonds4

About N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine

N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine (PubChem CID 65024836) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine
PubChem CID65024836
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine
SMILESCCC(C)(CCl)NC1CCOC1
InChIInChI=1S/C9H18ClNO/c1-3-9(2,7-10)11-8-4-5-12-6-8/h8,11H,3-7H2,1-2H3
InChIKeyVMFIPRBYLKSLME-UHFFFAOYSA-N
XLogP1.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine (CID 65024836) is N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine is CCC(C)(CCl)NC1CCOC1.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine?
The InChIKey is VMFIPRBYLKSLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-3-9(2,7-10)11-8-4-5-12-6-8/h8,11H,3-7H2,1-2H3.
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine?
N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine has a molecular weight of 191.70 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)oxolan-3-amine is sourced from PubChem (CID 65024836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).