4-(2-methylprop-2-enoylamino)butyl acetate

C10H17NO3 — CID 87413342

IUPAC4-(2-methylprop-2-enoylamino)butyl acetate
SMILESC=C(C)C(=O)NCCCCOC(C)=O
InChIInChI=1S/C10H17NO3/c1-8(2)10(13)11-6-4-5-7-14-9(3)12/h1,4-7H2,2-3H3,(H,11,13)
InChIKeyQIBIYQOQAOMQEE-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds6

About 4-(2-methylprop-2-enoylamino)butyl acetate

4-(2-methylprop-2-enoylamino)butyl acetate (PubChem CID 87413342) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoylamino)butyl acetate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoylamino)butyl acetate
PubChem CID87413342
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(2-methylprop-2-enoylamino)butyl acetate
SMILESC=C(C)C(=O)NCCCCOC(C)=O
InChIInChI=1S/C10H17NO3/c1-8(2)10(13)11-6-4-5-7-14-9(3)12/h1,4-7H2,2-3H3,(H,11,13)
InChIKeyQIBIYQOQAOMQEE-UHFFFAOYSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
3-(2-methylprop-2-enoylamino)propyl 2-hydroxypropanoate
CID 87094013
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836
5-acetyloxypentylcarbamic acid
CID 151401165
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 87619477
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
N-(3-aminopropyl)-2-methylprop-2-enamide;molecular hydrogen
CID 143745168
2-methyl-N-[3-(methylideneamino)propyl]prop-2-enamide
CID 118147374

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoylamino)butyl acetate?
The IUPAC name of 4-(2-methylprop-2-enoylamino)butyl acetate (CID 87413342) is 4-(2-methylprop-2-enoylamino)butyl acetate.
What is the SMILES notation for 4-(2-methylprop-2-enoylamino)butyl acetate?
The canonical SMILES for 4-(2-methylprop-2-enoylamino)butyl acetate is C=C(C)C(=O)NCCCCOC(C)=O.
What is the InChIKey of 4-(2-methylprop-2-enoylamino)butyl acetate?
The InChIKey is QIBIYQOQAOMQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(2)10(13)11-6-4-5-7-14-9(3)12/h1,4-7H2,2-3H3,(H,11,13).
What are the key properties of 4-(2-methylprop-2-enoylamino)butyl acetate?
4-(2-methylprop-2-enoylamino)butyl acetate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoylamino)butyl acetate is sourced from PubChem (CID 87413342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).