(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate

C14H27NO2 — CID 114341387

IUPAC(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate
SMILESCC(C)C(CN)C(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C14H27NO2/c1-10(2)12(9-15)13(16)17-11-5-7-14(3,4)8-6-11/h10-12H,5-9,15H2,1-4H3
InChIKeyVSVZUTDRSLEVQI-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.73
Rot. Bonds4

About (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate

(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate (PubChem CID 114341387) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate
PubChem CID114341387
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate
SMILESCC(C)C(CN)C(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C14H27NO2/c1-10(2)12(9-15)13(16)17-11-5-7-14(3,4)8-6-11/h10-12H,5-9,15H2,1-4H3
InChIKeyVSVZUTDRSLEVQI-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,4-dimethylcyclohexyl) 3-amino-2-hydroxypropanoate
CID 114341418
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590
(4,4-dimethylcyclohexyl) 6-amino-4-methylhexanoate
CID 114341414
(4,4-dimethylcyclohexyl) 2-hydroxyacetate
CID 131154209
(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775776
2-(aminomethyl)-1-cyclopropyl-3-methylbutan-1-one
CID 116574057
(4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
CID 114341456
cycloheptyl 3-amino-2-methylpropanoate
CID 62668819
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
(4,4-dimethylcyclohexyl) 4-amino-4-methylpentanoate
CID 114341464
2-(4,4-dimethylcyclohexyl)oxy-3,3-dimethylbutan-1-amine
CID 114340565

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate (CID 114341387) is (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate is CC(C)C(CN)C(=O)OC1CCC(C)(C)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate?
The InChIKey is VSVZUTDRSLEVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-10(2)12(9-15)13(16)17-11-5-7-14(3,4)8-6-11/h10-12H,5-9,15H2,1-4H3.
What are the key properties of (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate?
(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate has a molecular weight of 241.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate is sourced from PubChem (CID 114341387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).