N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline

C13H19NO4 — CID 81101068

IUPACN-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCC2CCOCO2)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-15-10-3-4-12(13(7-10)16-2)14-8-11-5-6-17-9-18-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyNDHUIEFCBDQSJN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.88
Rot. Bonds5

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

N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline (PubChem CID 81101068) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline
PubChem CID81101068
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCC2CCOCO2)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-15-10-3-4-12(13(7-10)16-2)14-8-11-5-6-17-9-18-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyNDHUIEFCBDQSJN-UHFFFAOYSA-N
XLogP1.88
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline
CID 81093394
4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline
CID 81101301
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline
CID 62066694
2-N-(2,4-dimethoxyphenyl)-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912522
2-N-(2,4-dimethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886782
N-(1,3-dioxan-4-ylmethyl)-4-phenoxyaniline
CID 81093029
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
2-(2,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 46418634
5-(2,4-dimethoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109228852
2,4-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682484
N-[(5,5-dimethyloxolan-2-yl)methyl]-2,5-dimethoxyaniline
CID 116521101

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline (CID 81101068) is N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline is COc1ccc(NCC2CCOCO2)c(OC)c1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline?
The InChIKey is NDHUIEFCBDQSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-15-10-3-4-12(13(7-10)16-2)14-8-11-5-6-17-9-18-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline?
N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline has a molecular weight of 253.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline is sourced from PubChem (CID 81101068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).