N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide

C15H22N2O3 — CID 62797970

IUPACN-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide
SMILESCC(C)N(Cc1ccc(N)cc1)C(=O)C1COCCO1
InChIInChI=1S/C15H22N2O3/c1-11(2)17(9-12-3-5-13(16)6-4-12)15(18)14-10-19-7-8-20-14/h3-6,11,14H,7-10,16H2,1-2H3
InChIKeyNJAUZMYDXFULBT-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.42
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide

N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide (PubChem CID 62797970) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide
PubChem CID62797970
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide
SMILESCC(C)N(Cc1ccc(N)cc1)C(=O)C1COCCO1
InChIInChI=1S/C15H22N2O3/c1-11(2)17(9-12-3-5-13(16)6-4-12)15(18)14-10-19-7-8-20-14/h3-6,11,14H,7-10,16H2,1-2H3
InChIKeyNJAUZMYDXFULBT-UHFFFAOYSA-N
XLogP1.42
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-N-propan-2-yloxane-3-carboxamide
CID 63010976
(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 129468489
N-[4-(aminomethyl)phenyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide
CID 62797625
N-[(4-aminophenyl)methyl]-N-propan-2-ylcyclohexanecarboxamide
CID 43460030
N-[(4-aminophenyl)methyl]-N-propan-2-ylbicyclo[2.2.1]heptane-2-carboxamide
CID 61365705
methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 43460059
N-[(4-aminophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 43384017
N-benzyl-N-propan-2-yloxane-3-carboxamide
CID 110855554
2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid
CID 129466920
(2R)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-1,4-dioxane-2-carboxamide
CID 94486629
(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-1,4-dioxane-2-carboxamide
CID 94486627
3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid
CID 62822627

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide (CID 62797970) is N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide is CC(C)N(Cc1ccc(N)cc1)C(=O)C1COCCO1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide?
The InChIKey is NJAUZMYDXFULBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)17(9-12-3-5-13(16)6-4-12)15(18)14-10-19-7-8-20-14/h3-6,11,14H,7-10,16H2,1-2H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide?
N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide has a molecular weight of 278.35 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 62797970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).