4,4-diaminocyclohexane-1-carboxylic acid

C7H14N2O2 — CID 91181265

IUPAC4,4-diaminocyclohexane-1-carboxylic acid
SMILESNC1(N)CCC(C(=O)O)CC1
InChIInChI=1S/C7H14N2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4,8-9H2,(H,10,11)
InChIKeyYKEKNISRYZMONI-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.13
Rot. Bonds1

About 4,4-diaminocyclohexane-1-carboxylic acid

4,4-diaminocyclohexane-1-carboxylic acid (PubChem CID 91181265) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4,4-diaminocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-diaminocyclohexane-1-carboxylic acid
PubChem CID91181265
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name4,4-diaminocyclohexane-1-carboxylic acid
SMILESNC1(N)CCC(C(=O)O)CC1
InChIInChI=1S/C7H14N2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4,8-9H2,(H,10,11)
InChIKeyYKEKNISRYZMONI-UHFFFAOYSA-N
XLogP-0.13
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-diaminocyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-diaminocyclohexane-1-carboxylic acid (CID 91181265) is 4,4-diaminocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-diaminocyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-diaminocyclohexane-1-carboxylic acid is NC1(N)CCC(C(=O)O)CC1.
What is the InChIKey of 4,4-diaminocyclohexane-1-carboxylic acid?
The InChIKey is YKEKNISRYZMONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4,8-9H2,(H,10,11).
What are the key properties of 4,4-diaminocyclohexane-1-carboxylic acid?
4,4-diaminocyclohexane-1-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of -0.13, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diaminocyclohexane-1-carboxylic acid is sourced from PubChem (CID 91181265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).