N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide

C13H18N2O3 — CID 62797794

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESNCc1cccc(CNC(=O)C2COCCO2)c1
InChIInChI=1S/C13H18N2O3/c14-7-10-2-1-3-11(6-10)8-15-13(16)12-9-17-4-5-18-12/h1-3,6,12H,4-5,7-9,14H2,(H,15,16)
InChIKeyKYXSWFDXCGZCJW-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.18
Rot. Bonds4

About N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide (PubChem CID 62797794) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
PubChem CID62797794
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESNCc1cccc(CNC(=O)C2COCCO2)c1
InChIInChI=1S/C13H18N2O3/c14-7-10-2-1-3-11(6-10)8-15-13(16)12-9-17-4-5-18-12/h1-3,6,12H,4-5,7-9,14H2,(H,15,16)
InChIKeyKYXSWFDXCGZCJW-UHFFFAOYSA-N
XLogP0.18
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 ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
CID 39890239
(2R)-N-(pyridin-4-ylmethyl)-1,4-dioxane-2-carboxamide
CID 94180635
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 126842029
(2S)-N-(1-benzothiophen-5-ylmethyl)-1,4-dioxane-2-carboxamide
CID 125143390
N-[[3-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43589376
N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide
CID 43662818
N-[[3-(hydroxymethyl)phenyl]methyl]oxolane-2-carboxamide
CID 63311174
N-[[3-(aminomethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106892179
5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81098748
N-phenylmethoxy-1,4-dioxane-2-carboxamide
CID 60756176
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 75461042

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide (CID 62797794) is N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide is NCc1cccc(CNC(=O)C2COCCO2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is KYXSWFDXCGZCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-7-10-2-1-3-11(6-10)8-15-13(16)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 N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 62797794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).