1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine

C13H18ClNO2 — CID 82088856

IUPAC1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine
SMILESCC1(CC(N)c2cccc(Cl)c2)OCCCO1
InChIInChI=1S/C13H18ClNO2/c1-13(16-6-3-7-17-13)9-12(15)10-4-2-5-11(14)8-10/h2,4-5,8,12H,3,6-7,9,15H2,1H3
InChIKeyCSIXPQXJZZNIIN-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.88
Rot. Bonds3

About 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine

1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine (PubChem CID 82088856) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine
PubChem CID82088856
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine
SMILESCC1(CC(N)c2cccc(Cl)c2)OCCCO1
InChIInChI=1S/C13H18ClNO2/c1-13(16-6-3-7-17-13)9-12(15)10-4-2-5-11(14)8-10/h2,4-5,8,12H,3,6-7,9,15H2,1H3
InChIKeyCSIXPQXJZZNIIN-UHFFFAOYSA-N
XLogP2.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 79093670
(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219115
2-(3-chlorophenyl)-2-(2,2-dimethylpyrrolidin-1-yl)ethanamine
CID 63216309
3-(azocan-1-yl)-1-(3-chlorophenyl)propan-1-amine
CID 62629736
(1R)-1-(3-chlorophenyl)propane-1,3-diamine;hydrochloride
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(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219117
1-(3-chlorophenyl)-4-methylpent-4-en-1-amine
CID 114474120
1-(3-chlorophenyl)-1-(2,2-dimethylmorpholin-4-yl)propan-2-amine
CID 55019551
1-(3-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 62628874
(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride
CID 171219101
1-(3-chlorophenyl)decan-1-amine
CID 63412045
1-(3-chlorophenyl)undecan-1-amine
CID 63411961

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine?
The IUPAC name of 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine (CID 82088856) is 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine?
The canonical SMILES for 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine is CC1(CC(N)c2cccc(Cl)c2)OCCCO1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine?
The InChIKey is CSIXPQXJZZNIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(16-6-3-7-17-13)9-12(15)10-4-2-5-11(14)8-10/h2,4-5,8,12H,3,6-7,9,15H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine?
1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine has a molecular weight of 255.74 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(2-methyl-1,3-dioxan-2-yl)ethanamine is sourced from PubChem (CID 82088856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).