hexanedioic acid;2-methylpentane-1,5-diamine

C12H26N2O4 — CID 85470781

IUPAChexanedioic acid;2-methylpentane-1,5-diamine
SMILESCC(CN)CCCN.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H16N2.C6H10O4/c1-6(5-8)3-2-4-7;7-5(8)3-1-2-4-6(9)10/h6H,2-5,7-8H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyWBNPOFYHFNHGNG-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.04
Rot. Bonds9

About hexanedioic acid;2-methylpentane-1,5-diamine

hexanedioic acid;2-methylpentane-1,5-diamine (PubChem CID 85470781) has the molecular formula C12H26N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is hexanedioic acid;2-methylpentane-1,5-diamine.

Molecular Properties

Compound Namehexanedioic acid;2-methylpentane-1,5-diamine
PubChem CID85470781
Molecular FormulaC12H26N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Namehexanedioic acid;2-methylpentane-1,5-diamine
SMILESCC(CN)CCCN.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H16N2.C6H10O4/c1-6(5-8)3-2-4-7;7-5(8)3-1-2-4-6(9)10/h6H,2-5,7-8H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyWBNPOFYHFNHGNG-UHFFFAOYSA-N
XLogP1.04
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pregabalin
CID 5486971
3-(Aminomethyl)-5-methylhexanoic acid
CID 4715169
Hexamethylenediamine adipate
CID 197024
Pregabalin, (R)-
CID 125889
(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid
CID 10197908
3-(Aminomethyl)-4-ethylhexanoic acid
CID 11195163
(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
CID 11367270
rel-(3S)-3-[(1R)-1-Aminoethyl]-5-methylhexanoic acid
CID 11816144
7-Amino-2-(propanoylselanylmethyl)heptanoic acid
CID 66563225
(3R,4S)-3-Aminomethyl-4,5-dimethyl-hexanoic acid
CID 11171257
(2S)-2-(2-aminoethyl)-4-methylpentanoic acid
CID 11252160
2-Methyl-D-lysine
CID 13967661

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;2-methylpentane-1,5-diamine?
The IUPAC name of hexanedioic acid;2-methylpentane-1,5-diamine (CID 85470781) is hexanedioic acid;2-methylpentane-1,5-diamine.
What is the SMILES notation for hexanedioic acid;2-methylpentane-1,5-diamine?
The canonical SMILES for hexanedioic acid;2-methylpentane-1,5-diamine is CC(CN)CCCN.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;2-methylpentane-1,5-diamine?
The InChIKey is WBNPOFYHFNHGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.C6H10O4/c1-6(5-8)3-2-4-7;7-5(8)3-1-2-4-6(9)10/h6H,2-5,7-8H2,1H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;2-methylpentane-1,5-diamine?
hexanedioic acid;2-methylpentane-1,5-diamine has a molecular weight of 262.35 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;2-methylpentane-1,5-diamine is sourced from PubChem (CID 85470781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).