(1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine

C12H21NO — CID 138749490

IUPAC(1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine
SMILESC=CC[C@@]1(C)C[C@@H](C)O/C1=C/C(C)N
InChIInChI=1S/C12H21NO/c1-5-6-12(4)8-10(3)14-11(12)7-9(2)13/h5,7,9-10H,1,6,8,13H2,2-4H3/b11-7+/t9?,10-,12+/m1/s1
InChIKeyKQIPDGODKDASFX-FNSNTLIHSA-N
MW195.31 g/mol
LogP2.61
Rot. Bonds3

About (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine

(1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine (PubChem CID 138749490) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine.

Molecular Properties

Compound Name(1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine
PubChem CID138749490
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine
SMILESC=CC[C@@]1(C)C[C@@H](C)O/C1=C/C(C)N
InChIInChI=1S/C12H21NO/c1-5-6-12(4)8-10(3)14-11(12)7-9(2)13/h5,7,9-10H,1,6,8,13H2,2-4H3/b11-7+/t9?,10-,12+/m1/s1
InChIKeyKQIPDGODKDASFX-FNSNTLIHSA-N
XLogP2.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine?
The IUPAC name of (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine (CID 138749490) is (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine.
What is the SMILES notation for (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine?
The canonical SMILES for (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine is C=CC[C@@]1(C)C[C@@H](C)O/C1=C/C(C)N.
What is the InChIKey of (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine?
The InChIKey is KQIPDGODKDASFX-FNSNTLIHSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-6-12(4)8-10(3)14-11(12)7-9(2)13/h5,7,9-10H,1,6,8,13H2,2-4H3/b11-7+/t9?,10-,12+/m1/s1.
What are the key properties of (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine?
(1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine has a molecular weight of 195.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(3S,5R)-3,5-dimethyl-3-prop-2-enyloxolan-2-ylidene]propan-2-amine is sourced from PubChem (CID 138749490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).