N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C16H16N2O3 — CID 60918410

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESNCc1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O3/c17-8-11-1-3-12(4-2-11)9-18-16(19)13-5-6-14-15(7-13)21-10-20-14/h1-7H,8-10,17H2,(H,18,19)
InChIKeyLWADKUQGBVYBAK-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.80
Rot. Bonds4

About N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 60918410) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID60918410
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESNCc1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O3/c17-8-11-1-3-12(4-2-11)9-18-16(19)13-5-6-14-15(7-13)21-10-20-14/h1-7H,8-10,17H2,(H,18,19)
InChIKeyLWADKUQGBVYBAK-UHFFFAOYSA-N
XLogP1.80
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide
CID 101221566

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 60918410) is N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is NCc1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LWADKUQGBVYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-8-11-1-3-12(4-2-11)9-18-16(19)13-5-6-14-15(7-13)21-10-20-14/h1-7H,8-10,17H2,(H,18,19).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 284.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 60918410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).