pentan-2-yl 4-(methylamino)butanoate

C10H21NO2 — CID 102982621

IUPACpentan-2-yl 4-(methylamino)butanoate
SMILESCCCC(C)OC(=O)CCCNC
InChIInChI=1S/C10H21NO2/c1-4-6-9(2)13-10(12)7-5-8-11-3/h9,11H,4-8H2,1-3H3
InChIKeyDBHQTUKXQBMICY-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.72
Rot. Bonds7

About pentan-2-yl 4-(methylamino)butanoate

pentan-2-yl 4-(methylamino)butanoate (PubChem CID 102982621) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is pentan-2-yl 4-(methylamino)butanoate.

Molecular Properties

Compound Namepentan-2-yl 4-(methylamino)butanoate
PubChem CID102982621
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namepentan-2-yl 4-(methylamino)butanoate
SMILESCCCC(C)OC(=O)CCCNC
InChIInChI=1S/C10H21NO2/c1-4-6-9(2)13-10(12)7-5-8-11-3/h9,11H,4-8H2,1-3H3
InChIKeyDBHQTUKXQBMICY-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.72
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

pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
pentan-2-yl 6-aminohexanoate
CID 102982561
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate
CID 91707800
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
heptadecan-2-yl tetradecanoate
CID 54293612
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
CID 91701929

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-(methylamino)butanoate?
The IUPAC name of pentan-2-yl 4-(methylamino)butanoate (CID 102982621) is pentan-2-yl 4-(methylamino)butanoate.
What is the SMILES notation for pentan-2-yl 4-(methylamino)butanoate?
The canonical SMILES for pentan-2-yl 4-(methylamino)butanoate is CCCC(C)OC(=O)CCCNC.
What is the InChIKey of pentan-2-yl 4-(methylamino)butanoate?
The InChIKey is DBHQTUKXQBMICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-6-9(2)13-10(12)7-5-8-11-3/h9,11H,4-8H2,1-3H3.
What are the key properties of pentan-2-yl 4-(methylamino)butanoate?
pentan-2-yl 4-(methylamino)butanoate has a molecular weight of 187.28 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-(methylamino)butanoate is sourced from PubChem (CID 102982621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).