1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine

C8H18ClNO2 — CID 87231890

IUPAC1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine
SMILESC=C(C)COCC(O)CCl.CN
InChIInChI=1S/C7H13ClO2.CH5N/c1-6(2)4-10-5-7(9)3-8;1-2/h7,9H,1,3-5H2,2H3;2H2,1H3
InChIKeyNQMXEHRCDGPXBR-UHFFFAOYSA-N
MW195.69 g/mol
LogP0.75
Rot. Bonds5

About 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine

1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine (PubChem CID 87231890) has the molecular formula C8H18ClNO2 and a molecular weight of 195.69 g/mol. Its IUPAC name is 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine.

Molecular Properties

Compound Name1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine
PubChem CID87231890
Molecular FormulaC8H18ClNO2
Molecular Weight195.69 g/mol
Exact Mass195.10
IUPAC Name1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine
SMILESC=C(C)COCC(O)CCl.CN
InChIInChI=1S/C7H13ClO2.CH5N/c1-6(2)4-10-5-7(9)3-8;1-2/h7,9H,1,3-5H2,2H3;2H2,1H3
InChIKeyNQMXEHRCDGPXBR-UHFFFAOYSA-N
XLogP0.75
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine?
The IUPAC name of 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine (CID 87231890) is 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine.
What is the SMILES notation for 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine?
The canonical SMILES for 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine is C=C(C)COCC(O)CCl.CN.
What is the InChIKey of 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine?
The InChIKey is NQMXEHRCDGPXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2.CH5N/c1-6(2)4-10-5-7(9)3-8;1-2/h7,9H,1,3-5H2,2H3;2H2,1H3.
What are the key properties of 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine?
1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine has a molecular weight of 195.69 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine is sourced from PubChem (CID 87231890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).