(1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine

C12H24N2O — CID 71026500

IUPAC(1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](N)[C@H]1N
InChIInChI=1S/C12H24N2O/c1-4-9(5-2)15-11-7-8(3)6-10(13)12(11)14/h7,9-12H,4-6,13-14H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyFBQBDXBMEWRMKU-QJPTWQEYSA-N
MW212.34 g/mol
LogP1.56
Rot. Bonds4

About (1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine

(1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine (PubChem CID 71026500) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is (1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine.

Molecular Properties

Compound Name(1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine
PubChem CID71026500
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name(1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](N)[C@H]1N
InChIInChI=1S/C12H24N2O/c1-4-9(5-2)15-11-7-8(3)6-10(13)12(11)14/h7,9-12H,4-6,13-14H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyFBQBDXBMEWRMKU-QJPTWQEYSA-N
XLogP1.56
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.56
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)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine?
The IUPAC name of (1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine (CID 71026500) is (1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine.
What is the SMILES notation for (1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine?
The canonical SMILES for (1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine is CCC(CC)O[C@@H]1C=C(C)C[C@H](N)[C@H]1N.
What is the InChIKey of (1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine?
The InChIKey is FBQBDXBMEWRMKU-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-4-9(5-2)15-11-7-8(3)6-10(13)12(11)14/h7,9-12H,4-6,13-14H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of (1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine?
(1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine has a molecular weight of 212.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-5-methyl-3-pentan-3-yloxycyclohex-4-ene-1,2-diamine is sourced from PubChem (CID 71026500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).