2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one

C17H17N3O — CID 114479051

IUPAC2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one
SMILESCc1cc(CN)ccc1Cn1ncc2ccccc2c1=O
InChIInChI=1S/C17H17N3O/c1-12-8-13(9-18)6-7-15(12)11-20-17(21)16-5-3-2-4-14(16)10-19-20/h2-8,10H,9,11,18H2,1H3
InChIKeyNOJWSEKJBLVILD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.21
Rot. Bonds3

About 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one

2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one (PubChem CID 114479051) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one
PubChem CID114479051
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one
SMILESCc1cc(CN)ccc1Cn1ncc2ccccc2c1=O
InChIInChI=1S/C17H17N3O/c1-12-8-13(9-18)6-7-15(12)11-20-17(21)16-5-3-2-4-14(16)10-19-20/h2-8,10H,9,11,18H2,1H3
InChIKeyNOJWSEKJBLVILD-UHFFFAOYSA-N
XLogP2.21
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(aminomethyl)phenyl]methyl]phthalazin-1-one
CID 16782938
2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one
CID 106994017
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 9368562
2-(quinolin-2-ylmethyl)phthalazin-1-one
CID 72909560
2-[[2-(methylamino)-3-pyridinyl]methyl]phthalazin-1-one
CID 62465075
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
CID 47009329
[4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine
CID 114479103
2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one
CID 79256195
2-[2-amino-2-(2-methylphenyl)ethyl]phthalazin-1-one
CID 16784504
2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one
CID 55075786
5-[(1-oxophthalazin-2-yl)methyl]furan-2-carbohydrazide
CID 63571683
2-prop-2-enylphthalazin-1-one
CID 18989461

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one (CID 114479051) is 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one is Cc1cc(CN)ccc1Cn1ncc2ccccc2c1=O.
What is the InChIKey of 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one?
The InChIKey is NOJWSEKJBLVILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-8-13(9-18)6-7-15(12)11-20-17(21)16-5-3-2-4-14(16)10-19-20/h2-8,10H,9,11,18H2,1H3.
What are the key properties of 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one?
2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one has a molecular weight of 279.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one is sourced from PubChem (CID 114479051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).