methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene

C20H21NO4 — CID 174704003

IUPACmethanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene
SMILESCN.Cc1cc(C(=O)O)cc(C(=O)O)c1.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C9H8O4.CH5N/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-2/h1-8H;2-4H,1H3,(H,10,11)(H,12,13);2H2,1H3
InChIKeyKTIINRICOSYBCX-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.81
Rot. Bonds2

About methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene

methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene (PubChem CID 174704003) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene.

Molecular Properties

Compound Namemethanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene
PubChem CID174704003
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene
SMILESCN.Cc1cc(C(=O)O)cc(C(=O)O)c1.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C9H8O4.CH5N/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-2/h1-8H;2-4H,1H3,(H,10,11)(H,12,13);2H2,1H3
InChIKeyKTIINRICOSYBCX-UHFFFAOYSA-N
XLogP3.81
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-methylbenzene-1,3-dicarboxylic acid;naphthalen-1-ol
CID 158292153
anthracene;4-methylbenzoic acid
CID 175030135
benzoic acid;methanamine
CID 158244769
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
benzene-1,3-dicarboxylic acid;formamide;naphthalene
CID 174570728
acetic acid;ethane;methanamine;naphthalene
CID 54016607
3-methylbenzoic acid
CID 7418
naphthalene-2-carboxylic acid
CID 175967775
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
naphthalene;bis(1,3,5-trimethylbenzene)
CID 158615214
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553

Frequently Asked Questions

What is the IUPAC name of methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene?
The IUPAC name of methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene (CID 174704003) is methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene.
What is the SMILES notation for methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene?
The canonical SMILES for methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene is CN.Cc1cc(C(=O)O)cc(C(=O)O)c1.c1ccc2ccccc2c1.
What is the InChIKey of methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene?
The InChIKey is KTIINRICOSYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H8O4.CH5N/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-2/h1-8H;2-4H,1H3,(H,10,11)(H,12,13);2H2,1H3.
What are the key properties of methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene?
methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene has a molecular weight of 339.39 g/mol, XLogP of 3.81, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene is sourced from PubChem (CID 174704003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).