2-methylcyclohexane-1,1-diamine;pentanedioic acid

C12H24N2O4 — CID 175047098

IUPAC2-methylcyclohexane-1,1-diamine;pentanedioic acid
SMILESCC1CCCCC1(N)N.O=C(O)CCCC(=O)O
InChIInChI=1S/C7H16N2.C5H8O4/c1-6-4-2-3-5-7(6,8)9;6-4(7)2-1-3-5(8)9/h6H,2-5,8-9H2,1H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyRESIQQCSTZJAIQ-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.14
Rot. Bonds4

About 2-methylcyclohexane-1,1-diamine;pentanedioic acid

2-methylcyclohexane-1,1-diamine;pentanedioic acid (PubChem CID 175047098) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-methylcyclohexane-1,1-diamine;pentanedioic acid.

Molecular Properties

Compound Name2-methylcyclohexane-1,1-diamine;pentanedioic acid
PubChem CID175047098
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-methylcyclohexane-1,1-diamine;pentanedioic acid
SMILESCC1CCCCC1(N)N.O=C(O)CCCC(=O)O
InChIInChI=1S/C7H16N2.C5H8O4/c1-6-4-2-3-5-7(6,8)9;6-4(7)2-1-3-5(8)9/h6H,2-5,8-9H2,1H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyRESIQQCSTZJAIQ-UHFFFAOYSA-N
XLogP1.14
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1,2-dimethylcyclohexan-1-amine
CID 173050882
cyclohexane-1,1-dicarboxylic acid;hexanedioic acid
CID 161480417
carbamic acid;1,2-dimethylcyclohexan-1-amine
CID 175425918
4-[(2S,6R)-1-amino-2,6-dihydroxycyclohexyl]butanoic acid
CID 121226816
2-[1-(dimethylamino)-2-methylcyclohexyl]acetic acid
CID 64528940
2-(1,2-diaminocyclohexyl)hexanedioic acid
CID 141005769
4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid
CID 64555264
benzoic acid;1,2-dimethylcyclohexan-1-amine
CID 173305473
[(1R,2S)-1-(carboxymethyl)-2-methylcyclohexyl]methylazanium chloride
CID 10656622
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824
acetamide;pentanedioic acid
CID 160895913
15-(2,2-dichlorocyclohexyl)pentadecanoic acid
CID 54179254

Frequently Asked Questions

What is the IUPAC name of 2-methylcyclohexane-1,1-diamine;pentanedioic acid?
The IUPAC name of 2-methylcyclohexane-1,1-diamine;pentanedioic acid (CID 175047098) is 2-methylcyclohexane-1,1-diamine;pentanedioic acid.
What is the SMILES notation for 2-methylcyclohexane-1,1-diamine;pentanedioic acid?
The canonical SMILES for 2-methylcyclohexane-1,1-diamine;pentanedioic acid is CC1CCCCC1(N)N.O=C(O)CCCC(=O)O.
What is the InChIKey of 2-methylcyclohexane-1,1-diamine;pentanedioic acid?
The InChIKey is RESIQQCSTZJAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.C5H8O4/c1-6-4-2-3-5-7(6,8)9;6-4(7)2-1-3-5(8)9/h6H,2-5,8-9H2,1H3;1-3H2,(H,6,7)(H,8,9).
What are the key properties of 2-methylcyclohexane-1,1-diamine;pentanedioic acid?
2-methylcyclohexane-1,1-diamine;pentanedioic acid has a molecular weight of 260.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexane-1,1-diamine;pentanedioic acid is sourced from PubChem (CID 175047098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).