[2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine

C12H16ClNO2 — CID 82024324

IUPAC[2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(Cc2ccc(Cl)cc2)OCC(CN)O1
InChIInChI=1S/C12H16ClNO2/c1-12(15-8-11(7-14)16-12)6-9-2-4-10(13)5-3-9/h2-5,11H,6-8,14H2,1H3
InChIKeyPHXWRFMRVMCSSW-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.97
Rot. Bonds3

About [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine

[2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine (PubChem CID 82024324) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine
PubChem CID82024324
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name[2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(Cc2ccc(Cl)cc2)OCC(CN)O1
InChIInChI=1S/C12H16ClNO2/c1-12(15-8-11(7-14)16-12)6-9-2-4-10(13)5-3-9/h2-5,11H,6-8,14H2,1H3
InChIKeyPHXWRFMRVMCSSW-UHFFFAOYSA-N
XLogP1.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine?
The IUPAC name of [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine (CID 82024324) is [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine?
The canonical SMILES for [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine is CC1(Cc2ccc(Cl)cc2)OCC(CN)O1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine?
The InChIKey is PHXWRFMRVMCSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-12(15-8-11(7-14)16-12)6-9-2-4-10(13)5-3-9/h2-5,11H,6-8,14H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine?
[2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine has a molecular weight of 241.72 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine is sourced from PubChem (CID 82024324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).