1,4-diaminocyclohexane-1-carboxylic acid

C7H14N2O2 — CID 22326256

IUPAC1,4-diaminocyclohexane-1-carboxylic acid
SMILESNC1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C7H14N2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h5H,1-4,8-9H2,(H,10,11)
InChIKeyNXXVAESNIUKCIV-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.33
Rot. Bonds1

About 1,4-diaminocyclohexane-1-carboxylic acid

1,4-diaminocyclohexane-1-carboxylic acid (PubChem CID 22326256) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1,4-diaminocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,4-diaminocyclohexane-1-carboxylic acid
PubChem CID22326256
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name1,4-diaminocyclohexane-1-carboxylic acid
SMILESNC1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C7H14N2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h5H,1-4,8-9H2,(H,10,11)
InChIKeyNXXVAESNIUKCIV-UHFFFAOYSA-N
XLogP-0.33
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 ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-Aminocyclohexanecarboxylic acid
CID 171560
4-Aminocyclohexane-1-carboxylic acid hydrochloride
CID 24720880
1,4-Diaminocyclohexane-1,4-dicarboxylic acid
CID 280971
cis-4-Ammoniocyclohexanecarboxylate
CID 40482209
3,4-Diaminocyclohexane-1-carboxylic acid
CID 72449309
(1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid
CID 68700713
4-Amino-1-fluorocyclohexane-1-carboxylic acid
CID 71757909
(1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid
CID 122672325
Ammonium 4-aminocyclohexanecarboxylate
CID 129809521
4-Amino-3-fluorocyclohexane-1-carboxylic acid
CID 77540984
(4-Carboxycyclohexyl)azanium
CID 4518459
4-Aminocyclohexane carboxylate
CID 5246024

Frequently Asked Questions

What is the IUPAC name of 1,4-diaminocyclohexane-1-carboxylic acid?
The IUPAC name of 1,4-diaminocyclohexane-1-carboxylic acid (CID 22326256) is 1,4-diaminocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,4-diaminocyclohexane-1-carboxylic acid?
The canonical SMILES for 1,4-diaminocyclohexane-1-carboxylic acid is NC1CCC(N)(C(=O)O)CC1.
What is the InChIKey of 1,4-diaminocyclohexane-1-carboxylic acid?
The InChIKey is NXXVAESNIUKCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h5H,1-4,8-9H2,(H,10,11).
What are the key properties of 1,4-diaminocyclohexane-1-carboxylic acid?
1,4-diaminocyclohexane-1-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of -0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminocyclohexane-1-carboxylic acid is sourced from PubChem (CID 22326256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).