N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine

C17H14ClN3O2 — CID 20646869

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine
SMILESCc1ccc2c(Cl)nnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C17H14ClN3O2/c1-10-2-4-12-13(6-10)17(21-20-16(12)18)19-8-11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyILNPGLQDPSGMTM-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.93
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine (PubChem CID 20646869) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine
PubChem CID20646869
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine
SMILESCc1ccc2c(Cl)nnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C17H14ClN3O2/c1-10-2-4-12-13(6-10)17(21-20-16(12)18)19-8-11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyILNPGLQDPSGMTM-UHFFFAOYSA-N
XLogP3.93
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80806415
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
CID 23931420
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
CID 60868600
N-(1,3-benzodioxol-5-ylmethyl)-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 140996797
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012207
N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 20875720
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 91960750
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine
CID 95506943

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine (CID 20646869) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine is Cc1ccc2c(Cl)nnc(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine?
The InChIKey is ILNPGLQDPSGMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-10-2-4-12-13(6-10)17(21-20-16(12)18)19-8-11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine has a molecular weight of 327.77 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine is sourced from PubChem (CID 20646869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).