4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid

C18H22N2O4 — CID 175316241

IUPAC4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid
SMILESCCNc1ccc(CN)cc1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H14N2.C9H8O4/c1-2-11-9-5-3-8(7-10)4-6-9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-6,11H,2,7,10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyNACUKMCGJBGMLG-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.97
Rot. Bonds5

About 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid

4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 175316241) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID175316241
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid
SMILESCCNc1ccc(CN)cc1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H14N2.C9H8O4/c1-2-11-9-5-3-8(7-10)4-6-9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-6,11H,2,7,10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyNACUKMCGJBGMLG-UHFFFAOYSA-N
XLogP2.97
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-(ethylamino)benzene-1,3-dicarboxylic acid
CID 141058126
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
[4-(ethylamino)phenyl]carbamic acid
CID 122640243
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-[[4-(aminomethyl)phenyl]methyl]benzoic acid
CID 19794414
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
N-ethylaniline;formamide
CID 174905180

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid (CID 175316241) is 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid is CCNc1ccc(CN)cc1.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is NACUKMCGJBGMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C9H8O4/c1-2-11-9-5-3-8(7-10)4-6-9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-6,11H,2,7,10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid?
4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175316241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).