3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine

C11H22ClNO — CID 103140019

IUPAC3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine
SMILESCC1CCC(CNC(C)(C)C(C)Cl)O1
InChIInChI=1S/C11H22ClNO/c1-8-5-6-10(14-8)7-13-11(3,4)9(2)12/h8-10,13H,5-7H2,1-4H3
InChIKeyLESUIVLAFWYLPZ-UHFFFAOYSA-N
MW219.76 g/mol
LogP2.55
Rot. Bonds4

About 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine

3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine (PubChem CID 103140019) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine
PubChem CID103140019
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine
SMILESCC1CCC(CNC(C)(C)C(C)Cl)O1
InChIInChI=1S/C11H22ClNO/c1-8-5-6-10(14-8)7-13-11(3,4)9(2)12/h8-10,13H,5-7H2,1-4H3
InChIKeyLESUIVLAFWYLPZ-UHFFFAOYSA-N
XLogP2.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.55
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 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine?
The IUPAC name of 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine (CID 103140019) is 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine?
The canonical SMILES for 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine is CC1CCC(CNC(C)(C)C(C)Cl)O1.
What is the InChIKey of 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine?
The InChIKey is LESUIVLAFWYLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO/c1-8-5-6-10(14-8)7-13-11(3,4)9(2)12/h8-10,13H,5-7H2,1-4H3.
What are the key properties of 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine?
3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine has a molecular weight of 219.76 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 103140019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).