(1,3-diaminocyclohexyl) prop-2-enoate

C9H16N2O2 — CID 174584266

IUPAC(1,3-diaminocyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1(N)CCCC(N)C1
InChIInChI=1S/C9H16N2O2/c1-2-8(12)13-9(11)5-3-4-7(10)6-9/h2,7H,1,3-6,10-11H2
InChIKeyFCDFMPWZARLDDH-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.27
Rot. Bonds2

About (1,3-diaminocyclohexyl) prop-2-enoate

(1,3-diaminocyclohexyl) prop-2-enoate (PubChem CID 174584266) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (1,3-diaminocyclohexyl) prop-2-enoate.

Molecular Properties

Compound Name(1,3-diaminocyclohexyl) prop-2-enoate
PubChem CID174584266
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(1,3-diaminocyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1(N)CCCC(N)C1
InChIInChI=1S/C9H16N2O2/c1-2-8(12)13-9(11)5-3-4-7(10)6-9/h2,7H,1,3-6,10-11H2
InChIKeyFCDFMPWZARLDDH-UHFFFAOYSA-N
XLogP0.27
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1,3-diaminocyclohexyl) hydrogen sulfate
CID 88633484
1-bicyclo[3.3.2]decanyl prop-2-enoate
CID 164546503
1-bicyclo[4.4.3]tridecanyl prop-2-enoate
CID 169221780
(7-prop-2-enoyloxy-7-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 57103499
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867
3-aminocyclohexane-1,1-dicarboxylic acid
CID 139939403
1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate
CID 102477095
[(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate
CID 20648003
(1-ethenylcyclopropyl) prop-2-enoate
CID 22991067
(1,2,2-trimethylcyclooctyl) prop-2-enoate
CID 164546648
(2-hydroxy-1-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 140551082
[1-(oxolan-2-yl)cyclopropyl] prop-2-enoate
CID 58734457

Frequently Asked Questions

What is the IUPAC name of (1,3-diaminocyclohexyl) prop-2-enoate?
The IUPAC name of (1,3-diaminocyclohexyl) prop-2-enoate (CID 174584266) is (1,3-diaminocyclohexyl) prop-2-enoate.
What is the SMILES notation for (1,3-diaminocyclohexyl) prop-2-enoate?
The canonical SMILES for (1,3-diaminocyclohexyl) prop-2-enoate is C=CC(=O)OC1(N)CCCC(N)C1.
What is the InChIKey of (1,3-diaminocyclohexyl) prop-2-enoate?
The InChIKey is FCDFMPWZARLDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-8(12)13-9(11)5-3-4-7(10)6-9/h2,7H,1,3-6,10-11H2.
What are the key properties of (1,3-diaminocyclohexyl) prop-2-enoate?
(1,3-diaminocyclohexyl) prop-2-enoate has a molecular weight of 184.24 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diaminocyclohexyl) prop-2-enoate is sourced from PubChem (CID 174584266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).