(1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine

C14H26N2O — CID 70024133

IUPAC(1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine
SMILESC=CCN[C@H]1CC=C[C@@H](OC(CC)CC)[C@@H]1N
InChIInChI=1S/C14H26N2O/c1-4-10-16-12-8-7-9-13(14(12)15)17-11(5-2)6-3/h4,7,9,11-14,16H,1,5-6,8,10,15H2,2-3H3/t12-,13+,14+/m0/s1
InChIKeyRNVKNVJUQNEKKV-BFHYXJOUSA-N
MW238.37 g/mol
LogP1.99
Rot. Bonds7

About (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine

(1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine (PubChem CID 70024133) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine.

Molecular Properties

Compound Name(1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine
PubChem CID70024133
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name(1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine
SMILESC=CCN[C@H]1CC=C[C@@H](OC(CC)CC)[C@@H]1N
InChIInChI=1S/C14H26N2O/c1-4-10-16-12-8-7-9-13(14(12)15)17-11(5-2)6-3/h4,7,9,11-14,16H,1,5-6,8,10,15H2,2-3H3/t12-,13+,14+/m0/s1
InChIKeyRNVKNVJUQNEKKV-BFHYXJOUSA-N
XLogP1.99
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine?
The IUPAC name of (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine (CID 70024133) is (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine.
What is the SMILES notation for (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine?
The canonical SMILES for (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine is C=CCN[C@H]1CC=C[C@@H](OC(CC)CC)[C@@H]1N.
What is the InChIKey of (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine?
The InChIKey is RNVKNVJUQNEKKV-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H26N2O/c1-4-10-16-12-8-7-9-13(14(12)15)17-11(5-2)6-3/h4,7,9,11-14,16H,1,5-6,8,10,15H2,2-3H3/t12-,13+,14+/m0/s1.
What are the key properties of (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine?
(1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine has a molecular weight of 238.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-pentan-3-yloxy-1-N-prop-2-enylcyclohex-4-ene-1,2-diamine is sourced from PubChem (CID 70024133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).