methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate

C16H31NO2 — CID 60782419

IUPACmethyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate
SMILESCCC(C)(C)C1CCC(NCCCC(=O)OC)CC1
InChIInChI=1S/C16H31NO2/c1-5-16(2,3)13-8-10-14(11-9-13)17-12-6-7-15(18)19-4/h13-14,17H,5-12H2,1-4H3
InChIKeyODCXFIBBGCGVHG-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.52
Rot. Bonds7

About methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate

methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate (PubChem CID 60782419) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate
PubChem CID60782419
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Namemethyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate
SMILESCCC(C)(C)C1CCC(NCCCC(=O)OC)CC1
InChIInChI=1S/C16H31NO2/c1-5-16(2,3)13-8-10-14(11-9-13)17-12-6-7-15(18)19-4/h13-14,17H,5-12H2,1-4H3
InChIKeyODCXFIBBGCGVHG-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.52
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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Related Compounds

methyl 4-[(4-tert-butylcyclohexyl)amino]butanoate
CID 60782440
methyl 4-[(4-propylcycloheptyl)amino]butanoate
CID 65091252
methyl 3-[(4-tert-butylcyclohexyl)amino]propanoate
CID 43139776
3-(cyclopropylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]propanamide
CID 60867060
2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]ethanol
CID 43085230
N-(3-methoxy-3-methylbutyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 106675122
methyl 4-[(2-cyclopentyl-2-methylpropyl)amino]butanoate
CID 115233556
methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
CID 60782427
N-(2-cyclohexylethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 63448545
methyl 5,5-dihydroxyheptanoate
CID 174405029
3-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]propanamide
CID 43696457
methyl 2-hydroxy-2-[4-(2-methylbutan-2-yl)cyclohexyl]acetate
CID 66289634

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate?
The IUPAC name of methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate (CID 60782419) is methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate?
The canonical SMILES for methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate is CCC(C)(C)C1CCC(NCCCC(=O)OC)CC1.
What is the InChIKey of methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate?
The InChIKey is ODCXFIBBGCGVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-16(2,3)13-8-10-14(11-9-13)17-12-6-7-15(18)19-4/h13-14,17H,5-12H2,1-4H3.
What are the key properties of methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate?
methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate has a molecular weight of 269.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate is sourced from PubChem (CID 60782419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).