2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide

C13H18N2O3 — CID 55083536

IUPAC2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
SMILESNc1cccc(CC(=O)NCC2COCCO2)c1
InChIInChI=1S/C13H18N2O3/c14-11-3-1-2-10(6-11)7-13(16)15-8-12-9-17-4-5-18-12/h1-3,6,12H,4-5,7-9,14H2,(H,15,16)
InChIKeyNHXNJIVDYYMKTI-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.34
Rot. Bonds4

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

2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide (PubChem CID 55083536) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
PubChem CID55083536
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
SMILESNc1cccc(CC(=O)NCC2COCCO2)c1
InChIInChI=1S/C13H18N2O3/c14-11-3-1-2-10(6-11)7-13(16)15-8-12-9-17-4-5-18-12/h1-3,6,12H,4-5,7-9,14H2,(H,15,16)
InChIKeyNHXNJIVDYYMKTI-UHFFFAOYSA-N
XLogP0.34
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.34
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

2-(3-aminophenyl)-N-(oxan-4-ylmethyl)acetamide
CID 63725713
2-(3-aminophenyl)-N-(cyclopropylmethyl)acetamide
CID 28689695
5-amino-2-(dimethylamino)-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 61102161
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
2-(3-aminophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]acetamide
CID 65350539
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
2-(2,3-dihydro-1H-inden-2-yl)-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 91828550
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 95861904
2-[2-(aminomethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 61023833

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide?
The IUPAC name of 2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide (CID 55083536) is 2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide is Nc1cccc(CC(=O)NCC2COCCO2)c1.
What is the InChIKey of 2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide?
The InChIKey is NHXNJIVDYYMKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-11-3-1-2-10(6-11)7-13(16)15-8-12-9-17-4-5-18-12/h1-3,6,12H,4-5,7-9,14H2,(H,15,16).
What are the key properties of 2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide?
2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide has a molecular weight of 250.30 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide is sourced from PubChem (CID 55083536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).