methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate

C12H25NO3 — CID 103256143

IUPACmethyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate
SMILESCCCCC(NCC(C)CCO)C(=O)OC
InChIInChI=1S/C12H25NO3/c1-4-5-6-11(12(15)16-3)13-9-10(2)7-8-14/h10-11,13-14H,4-9H2,1-3H3
InChIKeyIDJPKMBBBNQCHH-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.33
Rot. Bonds9

About methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate

methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate (PubChem CID 103256143) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate
PubChem CID103256143
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namemethyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate
SMILESCCCCC(NCC(C)CCO)C(=O)OC
InChIInChI=1S/C12H25NO3/c1-4-5-6-11(12(15)16-3)13-9-10(2)7-8-14/h10-11,13-14H,4-9H2,1-3H3
InChIKeyIDJPKMBBBNQCHH-UHFFFAOYSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2-hydroxyethyl)pentylamino]hexanoate
CID 106115807
2-[(4-hydroxy-2-methylbutyl)amino]pentanoic acid
CID 83041748
4-(1-methoxyhexan-2-ylamino)-3-methylbutan-1-ol
CID 115725096
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl 2-[(5-hydroxy-2,2-dimethylpentyl)amino]hexanoate
CID 106149126
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexanoate
CID 162512524
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
methyl 2-(2-bromoprop-2-enylamino)hexanoate
CID 103264452
methyl 2-(prop-2-enylamino)hexanoate
CID 62353105
methyl 2-[(2,3-dihydroxy-2-methylpropyl)amino]hexanoate
CID 103255975
methyl 2-(propylamino)octanoate
CID 60795997
(2S)-2-amino-N-(4-hydroxy-2-methylbutyl)hexanamide
CID 107145862

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate?
The IUPAC name of methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate (CID 103256143) is methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate?
The canonical SMILES for methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate is CCCCC(NCC(C)CCO)C(=O)OC.
What is the InChIKey of methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate?
The InChIKey is IDJPKMBBBNQCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-4-5-6-11(12(15)16-3)13-9-10(2)7-8-14/h10-11,13-14H,4-9H2,1-3H3.
What are the key properties of methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate?
methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate has a molecular weight of 231.34 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate is sourced from PubChem (CID 103256143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).