(2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine

C13H18ClNO2 — CID 113319410

IUPAC(2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine
SMILESCc1cc(Cl)c(C(N)C2COCCO2)cc1C
InChIInChI=1S/C13H18ClNO2/c1-8-5-10(11(14)6-9(8)2)13(15)12-7-16-3-4-17-12/h5-6,12-13H,3-4,7,15H2,1-2H3
InChIKeyRHXIBJANHRFQMD-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.37
Rot. Bonds2

About (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine

(2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine (PubChem CID 113319410) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound Name(2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine
PubChem CID113319410
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name(2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine
SMILESCc1cc(Cl)c(C(N)C2COCCO2)cc1C
InChIInChI=1S/C13H18ClNO2/c1-8-5-10(11(14)6-9(8)2)13(15)12-7-16-3-4-17-12/h5-6,12-13H,3-4,7,15H2,1-2H3
InChIKeyRHXIBJANHRFQMD-UHFFFAOYSA-N
XLogP2.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dioxan-2-yl-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883666
(2-chloro-4,5-dimethylphenyl)-cyclobutylmethanamine
CID 115483752
(2-chloro-4,5-dimethylphenyl)-cyclohexylmethanamine
CID 113319426
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane
CID 79730638
1,4-dioxan-2-yl-(4-methoxynaphthalen-1-yl)methanamine
CID 62798863
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
CID 115484912
1,4-dioxan-2-yl-(2-ethoxyphenyl)methanamine
CID 65352569
2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane
CID 62805108
2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane
CID 62805650
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
1,4-dioxan-2-yl-(6-methyl-3-pyridinyl)methanamine
CID 65351256
(2-chloro-4,5-dimethylphenyl)-(2,3-dihydro-1H-inden-2-yl)methanamine
CID 106892808

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine?
The IUPAC name of (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine (CID 113319410) is (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine is Cc1cc(Cl)c(C(N)C2COCCO2)cc1C.
What is the InChIKey of (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine?
The InChIKey is RHXIBJANHRFQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-8-5-10(11(14)6-9(8)2)13(15)12-7-16-3-4-17-12/h5-6,12-13H,3-4,7,15H2,1-2H3.
What are the key properties of (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine?
(2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine has a molecular weight of 255.74 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 113319410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).