1-aminopropyl prop-2-enoate;butane

C10H21NO2 — CID 87190109

IUPAC1-aminopropyl prop-2-enoate;butane
SMILESC=CC(=O)OC(N)CC.CCCC
InChIInChI=1S/C6H11NO2.C4H10/c1-3-5(7)9-6(8)4-2;1-3-4-2/h4-5H,2-3,7H2,1H3;3-4H2,1-2H3
InChIKeyMJMAGBLEQPBPHK-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.22
Rot. Bonds4

About 1-aminopropyl prop-2-enoate;butane

1-aminopropyl prop-2-enoate;butane (PubChem CID 87190109) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 1-aminopropyl prop-2-enoate;butane.

Molecular Properties

Compound Name1-aminopropyl prop-2-enoate;butane
PubChem CID87190109
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name1-aminopropyl prop-2-enoate;butane
SMILESC=CC(=O)OC(N)CC.CCCC
InChIInChI=1S/C6H11NO2.C4H10/c1-3-5(7)9-6(8)4-2;1-3-4-2/h4-5H,2-3,7H2,1H3;3-4H2,1-2H3
InChIKeyMJMAGBLEQPBPHK-UHFFFAOYSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.22
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'}

Analyze 1-aminopropyl prop-2-enoate;butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid
CID 174713599
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
[1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate
CID 174992318
CID 172734708
CID 172734708
1-(dimethylamino)propyl prop-2-enoate;hydrofluoride
CID 173036316
3-ethylheptan-4-yl prop-2-enoate
CID 123986793
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
1-aminopropyl butanoate
CID 174612990
4-aminohexyl prop-2-enoate
CID 91140688
1-(carbamoylamino)propyl prop-2-enoate
CID 87391559
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl prop-2-enoate;butane?
The IUPAC name of 1-aminopropyl prop-2-enoate;butane (CID 87190109) is 1-aminopropyl prop-2-enoate;butane.
What is the SMILES notation for 1-aminopropyl prop-2-enoate;butane?
The canonical SMILES for 1-aminopropyl prop-2-enoate;butane is C=CC(=O)OC(N)CC.CCCC.
What is the InChIKey of 1-aminopropyl prop-2-enoate;butane?
The InChIKey is MJMAGBLEQPBPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C4H10/c1-3-5(7)9-6(8)4-2;1-3-4-2/h4-5H,2-3,7H2,1H3;3-4H2,1-2H3.
What are the key properties of 1-aminopropyl prop-2-enoate;butane?
1-aminopropyl prop-2-enoate;butane has a molecular weight of 187.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl prop-2-enoate;butane is sourced from PubChem (CID 87190109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).