2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane

C12H23NO2 — CID 145459260

IUPAC2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane
SMILESC=C1CCC(CN)(CC(=O)O)CC1.CC
InChIInChI=1S/C10H17NO2.C2H6/c1-8-2-4-10(7-11,5-3-8)6-9(12)13;1-2/h1-7,11H2,(H,12,13);1-2H3
InChIKeyMEMDSDPCCQDJDV-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.56
Rot. Bonds3

About 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane

2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane (PubChem CID 145459260) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane
PubChem CID145459260
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane
SMILESC=C1CCC(CN)(CC(=O)O)CC1.CC
InChIInChI=1S/C10H17NO2.C2H6/c1-8-2-4-10(7-11,5-3-8)6-9(12)13;1-2/h1-7,11H2,(H,12,13);1-2H3
InChIKeyMEMDSDPCCQDJDV-UHFFFAOYSA-N
XLogP2.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane?
The IUPAC name of 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane (CID 145459260) is 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane.
What is the SMILES notation for 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane?
The canonical SMILES for 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane is C=C1CCC(CN)(CC(=O)O)CC1.CC.
What is the InChIKey of 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane?
The InChIKey is MEMDSDPCCQDJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.C2H6/c1-8-2-4-10(7-11,5-3-8)6-9(12)13;1-2/h1-7,11H2,(H,12,13);1-2H3.
What are the key properties of 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane?
2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane has a molecular weight of 213.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-4-methylidenecyclohexyl]acetic acid;ethane is sourced from PubChem (CID 145459260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).