2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine

C12H18N2O2 — CID 115550175

IUPAC2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1NCC1COCCO1
InChIInChI=1S/C12H18N2O2/c1-9-3-2-4-11(13)12(9)14-7-10-8-15-5-6-16-10/h2-4,10,14H,5-8,13H2,1H3
InChIKeyOYUGFCZRQMYKNR-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.40
Rot. Bonds3

About 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine

2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine (PubChem CID 115550175) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine
PubChem CID115550175
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1NCC1COCCO1
InChIInChI=1S/C12H18N2O2/c1-9-3-2-4-11(13)12(9)14-7-10-8-15-5-6-16-10/h2-4,10,14H,5-8,13H2,1H3
InChIKeyOYUGFCZRQMYKNR-UHFFFAOYSA-N
XLogP1.40
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Piperazineethanol, alpha-methoxymethyl-4-o-tolyl-, methylcarbamate
CID 377668
(R)-1-(3-Morpholin-4-YL-phenyl)-ethylamine
CID 42551788
Methyl-(2-morpholin-4-yl-benzyl)-amine
CID 7064030
(S)-1-(3-morpholinophenyl)ethanamine
CID 42551790
3-Methyl-4-morpholinoaniline
CID 10607787
2-Methyl-4-(morpholin-4-yl)aniline
CID 21955000
8-(2-methoxyethylamino)-3-methyl-1H-quinolin-2-one
CID 122180534
3-methyl-N1-(oxan-4-yl)benzene-1,4-diamine
CID 43609784
Methyl({[2-(morpholin-4-yl)phenyl]methyl})amine hydrochloride
CID 54592689
N-(3-methoxypropyl)-2-(morpholin-4-ylmethyl)aniline
CID 71871424
2-[[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]methyl]-N-methylaniline
CID 164636098
N'-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine
CID 3022412

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine (CID 115550175) is 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine is Cc1cccc(N)c1NCC1COCCO1.
What is the InChIKey of 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine?
The InChIKey is OYUGFCZRQMYKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-3-2-4-11(13)12(9)14-7-10-8-15-5-6-16-10/h2-4,10,14H,5-8,13H2,1H3.
What are the key properties of 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine?
2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine has a molecular weight of 222.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 115550175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).