methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate

C13H25NO3 — CID 62552200

IUPACmethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate
SMILESCOC(=O)CCCNC1(CO)CCCC(C)C1
InChIInChI=1S/C13H25NO3/c1-11-5-3-7-13(9-11,10-15)14-8-4-6-12(16)17-2/h11,14-15H,3-10H2,1-2H3
InChIKeyAJCWSPWQCDKJCT-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.47
Rot. Bonds6

About methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate

methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate (PubChem CID 62552200) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate
PubChem CID62552200
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate
SMILESCOC(=O)CCCNC1(CO)CCCC(C)C1
InChIInChI=1S/C13H25NO3/c1-11-5-3-7-13(9-11,10-15)14-8-4-6-12(16)17-2/h11,14-15H,3-10H2,1-2H3
InChIKeyAJCWSPWQCDKJCT-UHFFFAOYSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetic acid
CID 55209144
[3-methyl-1-(3-phenylpropylamino)cyclohexyl]methanol
CID 55086844
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile
CID 62553552
[3-methyl-1-[3-(oxolan-2-yl)propylamino]cyclohexyl]methanol
CID 65163745
methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate
CID 103248895
[1-(2-tert-butylsulfonylethylamino)-3-methylcyclohexyl]methanol
CID 106723632
6-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile
CID 106709284
[1-(2,2-dimethylpropylamino)-3-methylcyclohexyl]methanol
CID 62553342
1-(chloromethyl)-N-[3-(2-methoxyethoxy)propyl]-3-methylcyclohexan-1-amine
CID 103413064
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 5-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]furan-2-carboxylate
CID 62551826
1-[(2-methoxy-2-oxoethyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114990677

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate?
The IUPAC name of methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate (CID 62552200) is methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate is COC(=O)CCCNC1(CO)CCCC(C)C1.
What is the InChIKey of methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate?
The InChIKey is AJCWSPWQCDKJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-11-5-3-7-13(9-11,10-15)14-8-4-6-12(16)17-2/h11,14-15H,3-10H2,1-2H3.
What are the key properties of methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate?
methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate has a molecular weight of 243.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate is sourced from PubChem (CID 62552200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).