butan-1-amine;propyl prop-2-enoate

C10H21NO2 — CID 18325509

IUPACbutan-1-amine;propyl prop-2-enoate
SMILESC=CC(=O)OCCC.CCCCN
InChIInChI=1S/C6H10O2.C4H11N/c1-3-5-8-6(7)4-2;1-2-3-4-5/h4H,2-3,5H2,1H3;2-5H2,1H3
InChIKeyQNZKWWBSOSSURB-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.87
Rot. Bonds5

About butan-1-amine;propyl prop-2-enoate

butan-1-amine;propyl prop-2-enoate (PubChem CID 18325509) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is butan-1-amine;propyl prop-2-enoate.

Molecular Properties

Compound Namebutan-1-amine;propyl prop-2-enoate
PubChem CID18325509
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namebutan-1-amine;propyl prop-2-enoate
SMILESC=CC(=O)OCCC.CCCCN
InChIInChI=1S/C6H10O2.C4H11N/c1-3-5-8-6(7)4-2;1-2-3-4-5/h4H,2-3,5H2,1H3;2-5H2,1H3
InChIKeyQNZKWWBSOSSURB-UHFFFAOYSA-N
XLogP1.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethane-1,2-diamine;ethyl prop-2-enoate
CID 173124
Chloromethane;ethane-1,2-diamine;ethyl prop-2-enoate
CID 44145196
2-Aminoethyl acrylate
CID 6455702
3-Aminopropyl prop-2-enoate
CID 21981399
Ethyl prop-2-enoate;3-triethoxysilylpropan-1-amine
CID 44148829
1-Aminoethyl prop-2-enoate
CID 17801703
3-(Propylamino)propyl prop-2-enoate
CID 18325538
Propan-1-amine;propyl 2-methylprop-2-enoate
CID 18325550
Ethyl 2-methylprop-2-enoate;propan-1-amine
CID 18325557
N-methylethanamine;propyl prop-2-enoate
CID 18325558
Ethyl prop-2-enoate;propan-1-amine
CID 18325587
Butan-1-amine;propyl 2-methylprop-2-enoate
CID 18325641

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;propyl prop-2-enoate?
The IUPAC name of butan-1-amine;propyl prop-2-enoate (CID 18325509) is butan-1-amine;propyl prop-2-enoate.
What is the SMILES notation for butan-1-amine;propyl prop-2-enoate?
The canonical SMILES for butan-1-amine;propyl prop-2-enoate is C=CC(=O)OCCC.CCCCN.
What is the InChIKey of butan-1-amine;propyl prop-2-enoate?
The InChIKey is QNZKWWBSOSSURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C4H11N/c1-3-5-8-6(7)4-2;1-2-3-4-5/h4H,2-3,5H2,1H3;2-5H2,1H3.
What are the key properties of butan-1-amine;propyl prop-2-enoate?
butan-1-amine;propyl prop-2-enoate has a molecular weight of 187.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;propyl prop-2-enoate is sourced from PubChem (CID 18325509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).