4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide

C15H13ClN2O3 — CID 43736492

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide
SMILESNC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C15H13ClN2O3/c16-12-6-10(2-3-11(12)15(17)19)18-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,18H,7-8H2,(H2,17,19)
InChIKeyJRGXCMQVQKZILL-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.78
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide

4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide (PubChem CID 43736492) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide
PubChem CID43736492
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide
SMILESNC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C15H13ClN2O3/c16-12-6-10(2-3-11(12)15(17)19)18-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,18H,7-8H2,(H2,17,19)
InChIKeyJRGXCMQVQKZILL-UHFFFAOYSA-N
XLogP2.78
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzamide
CID 43736377
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
2-chloro-4-[(2-hydroxyphenyl)methylamino]benzamide
CID 43736451
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide
CID 42852598
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzamide
CID 28650742
4-amino-N-[5-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]butanamide
CID 82034218
2-amino-N-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]acetamide
CID 39179801
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide (CID 43736492) is 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide is NC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide?
The InChIKey is JRGXCMQVQKZILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-12-6-10(2-3-11(12)15(17)19)18-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,18H,7-8H2,(H2,17,19).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide?
4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide has a molecular weight of 304.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide is sourced from PubChem (CID 43736492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).