benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine

C14H22N2O4 — CID 91997130

IUPACbenzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine
SMILESCC(CN)CCCN.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C6H16N2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-6(5-8)3-2-4-7/h1-4H,(H,9,10)(H,11,12);6H,2-5,7-8H2,1H3
InChIKeyWKLMYGLGVJWDTA-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.40
Rot. Bonds6

About benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine

benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine (PubChem CID 91997130) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine
PubChem CID91997130
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namebenzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine
SMILESCC(CN)CCCN.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C6H16N2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-6(5-8)3-2-4-7/h1-4H,(H,9,10)(H,11,12);6H,2-5,7-8H2,1H3
InChIKeyWKLMYGLGVJWDTA-UHFFFAOYSA-N
XLogP1.40
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Isophthalic Acid
CID 8496
1,4-Benzenedicarboxylic acid, compd. with 1,6-hexanediamine (1:1)
CID 102377
Benzoic acid, compd. with cyclohexanamine (1:1)
CID 197016
3-(Aminomethyl)benzoic acid
CID 506073
1,4-Benzenedicarboxylic acid, polymer with 1,6-hexanediamine and hexanedioic acid
CID 66636913
alpha-Methyl-3-carboxyphenylalanine
CID 128015
3-(Aminomethyl)benzoic acid hydrochloride
CID 16218772
5-Methylisophthalic acid
CID 68137
1,3-Benzenedicarboxylic acid, compd. with 1,6-hexanediamine (1:1)
CID 168412
4-(2-Aminoethyl)benzoic acid
CID 506066
(S)-3-(2-Amino-2-carboxyethyl)benzoic acid
CID 22854522
1,3-Benzenedicarboxylic acid, compd. with N-methylmethanamine (1:1)
CID 166160

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine?
The IUPAC name of benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine (CID 91997130) is benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine?
The canonical SMILES for benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine is CC(CN)CCCN.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine?
The InChIKey is WKLMYGLGVJWDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H16N2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-6(5-8)3-2-4-7/h1-4H,(H,9,10)(H,11,12);6H,2-5,7-8H2,1H3.
What are the key properties of benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine?
benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine has a molecular weight of 282.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;2-methylpentane-1,5-diamine is sourced from PubChem (CID 91997130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).