2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid

C17H26N2O4 — CID 57260308

IUPAC2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid
SMILESCC(CCN)CC(C)(C)C(N)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C17H26N2O4/c1-10(6-7-18)9-17(2,3)14(19)13-8-11(15(20)21)4-5-12(13)16(22)23/h4-5,8,10,14H,6-7,9,18-19H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyQKQZWYRNKKABIF-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.48
Rot. Bonds8

About 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid

2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid (PubChem CID 57260308) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid.

Molecular Properties

Compound Name2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid
PubChem CID57260308
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid
SMILESCC(CCN)CC(C)(C)C(N)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C17H26N2O4/c1-10(6-7-18)9-17(2,3)14(19)13-8-11(15(20)21)4-5-12(13)16(22)23/h4-5,8,10,14H,6-7,9,18-19H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyQKQZWYRNKKABIF-UHFFFAOYSA-N
XLogP2.48
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,5-diamino-2-methylpentyl)terephthalic acid
CID 57237249
2-(3,5,5-trimethylhexoxy)terephthalic acid
CID 141040591
3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
CID 55295793
2-(dihydroxymethyl)terephthalic acid
CID 5246334
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
CID 66517521
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
2-(2-hydroxypropan-2-yl)terephthalic acid
CID 23192267
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid
CID 107265243
2-(1,2,3-trihydroxypropyl)terephthalic acid
CID 170818688
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520

Frequently Asked Questions

What is the IUPAC name of 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid?
The IUPAC name of 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid (CID 57260308) is 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid.
What is the SMILES notation for 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid?
The canonical SMILES for 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid is CC(CCN)CC(C)(C)C(N)c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid?
The InChIKey is QKQZWYRNKKABIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-10(6-7-18)9-17(2,3)14(19)13-8-11(15(20)21)4-5-12(13)16(22)23/h4-5,8,10,14H,6-7,9,18-19H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid?
2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid has a molecular weight of 322.41 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid is sourced from PubChem (CID 57260308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).