3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine

C12H18N2O3 — CID 80730753

IUPAC3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2COCCO2)c1
InChIInChI=1S/C12H18N2O3/c1-15-11-5-9(13)4-10(6-11)14-7-12-8-16-2-3-17-12/h4-6,12,14H,2-3,7-8,13H2,1H3
InChIKeyCYGHSIAURVMUPO-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.10
Rot. Bonds4

About 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine

3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine (PubChem CID 80730753) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine
PubChem CID80730753
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2COCCO2)c1
InChIInChI=1S/C12H18N2O3/c1-15-11-5-9(13)4-10(6-11)14-7-12-8-16-2-3-17-12/h4-6,12,14H,2-3,7-8,13H2,1H3
InChIKeyCYGHSIAURVMUPO-UHFFFAOYSA-N
XLogP1.10
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 80739281
3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
CID 80722168
5-methoxy-3-N-[2-(oxolan-3-yl)ethyl]benzene-1,3-diamine
CID 114129611
3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine
CID 80736084
5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
CID 80739096
methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
CID 107194386
1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598879
N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80733269
5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide
CID 61024620
5-N-(1,4-dioxan-2-ylmethyl)-4-methoxy-1,2-thiazole-3,5-diamine
CID 103378303
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
CID 61024883

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine (CID 80730753) is 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(NCC2COCCO2)c1.
What is the InChIKey of 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine?
The InChIKey is CYGHSIAURVMUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-15-11-5-9(13)4-10(6-11)14-7-12-8-16-2-3-17-12/h4-6,12,14H,2-3,7-8,13H2,1H3.
What are the key properties of 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine?
3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine has a molecular weight of 238.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 80730753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).