ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate

C14H28N2O2 — CID 112753907

IUPACethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCCC(C)(C)N)CC1
InChIInChI=1S/C14H28N2O2/c1-4-18-13(17)11-5-7-12(8-6-11)16-10-9-14(2,3)15/h11-12,16H,4-10,15H2,1-3H3
InChIKeyMNBDPBZSUHFQQG-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.83
Rot. Bonds6

About ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate

ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate (PubChem CID 112753907) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate
PubChem CID112753907
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nameethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCCC(C)(C)N)CC1
InChIInChI=1S/C14H28N2O2/c1-4-18-13(17)11-5-7-12(8-6-11)16-10-9-14(2,3)15/h11-12,16H,4-10,15H2,1-3H3
InChIKeyMNBDPBZSUHFQQG-UHFFFAOYSA-N
XLogP1.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate (CID 112753907) is ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCCC(C)(C)N)CC1.
What is the InChIKey of ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate?
The InChIKey is MNBDPBZSUHFQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-4-18-13(17)11-5-7-12(8-6-11)16-10-9-14(2,3)15/h11-12,16H,4-10,15H2,1-3H3.
What are the key properties of ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 112753907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).