hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate

C15H29NO2 — CID 19003888

IUPAChexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate
SMILESCCCCCCOC(=O)C1CCCC(C(C)N)C1
InChIInChI=1S/C15H29NO2/c1-3-4-5-6-10-18-15(17)14-9-7-8-13(11-14)12(2)16/h12-14H,3-11,16H2,1-2H3
InChIKeyBAIDQVPRNKHXFO-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.26
Rot. Bonds7

About hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate

hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate (PubChem CID 19003888) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namehexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate
PubChem CID19003888
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Namehexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate
SMILESCCCCCCOC(=O)C1CCCC(C(C)N)C1
InChIInChI=1S/C15H29NO2/c1-3-4-5-6-10-18-15(17)14-9-7-8-13(11-14)12(2)16/h12-14H,3-11,16H2,1-2H3
InChIKeyBAIDQVPRNKHXFO-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate?
The IUPAC name of hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate (CID 19003888) is hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate?
The canonical SMILES for hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate is CCCCCCOC(=O)C1CCCC(C(C)N)C1.
What is the InChIKey of hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate?
The InChIKey is BAIDQVPRNKHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-3-4-5-6-10-18-15(17)14-9-7-8-13(11-14)12(2)16/h12-14H,3-11,16H2,1-2H3.
What are the key properties of hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate?
hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate has a molecular weight of 255.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(1-aminoethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19003888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).