1-aminopropyl 2,3-dimethylbut-2-enoate

C9H17NO2 — CID 18541475

IUPAC1-aminopropyl 2,3-dimethylbut-2-enoate
SMILESCCC(N)OC(=O)C(C)=C(C)C
InChIInChI=1S/C9H17NO2/c1-5-8(10)12-9(11)7(4)6(2)3/h8H,5,10H2,1-4H3
InChIKeyVNSBAWWYHVOJCX-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.58
Rot. Bonds3

About 1-aminopropyl 2,3-dimethylbut-2-enoate

1-aminopropyl 2,3-dimethylbut-2-enoate (PubChem CID 18541475) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-aminopropyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name1-aminopropyl 2,3-dimethylbut-2-enoate
PubChem CID18541475
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-aminopropyl 2,3-dimethylbut-2-enoate
SMILESCCC(N)OC(=O)C(C)=C(C)C
InChIInChI=1S/C9H17NO2/c1-5-8(10)12-9(11)7(4)6(2)3/h8H,5,10H2,1-4H3
InChIKeyVNSBAWWYHVOJCX-UHFFFAOYSA-N
XLogP1.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Trimethylaminoethyl methacrylate
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Ethyl propyl aminoethyl methacrylate
CID 168069243
1-Aminoethyl 2-methylprop-2-enoate;butane
CID 17768285
1-Ethoxyethanamine;ethyl 2-methylprop-2-enoate
CID 20276184
2-Aminopropyl 2,3-dimethylbut-2-enoate
CID 21954366
3-Aminopropyl 2,3-dimethylbut-2-enoate
CID 22670044
1-Aminoethyl 2-cyano-3-methylbut-2-enoate
CID 22751782
(1-Amino-2,2-dimethylpropyl) 2-methylbut-2-enoate
CID 54353139

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl 2,3-dimethylbut-2-enoate?
The IUPAC name of 1-aminopropyl 2,3-dimethylbut-2-enoate (CID 18541475) is 1-aminopropyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for 1-aminopropyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for 1-aminopropyl 2,3-dimethylbut-2-enoate is CCC(N)OC(=O)C(C)=C(C)C.
What is the InChIKey of 1-aminopropyl 2,3-dimethylbut-2-enoate?
The InChIKey is VNSBAWWYHVOJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-8(10)12-9(11)7(4)6(2)3/h8H,5,10H2,1-4H3.
What are the key properties of 1-aminopropyl 2,3-dimethylbut-2-enoate?
1-aminopropyl 2,3-dimethylbut-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 18541475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).