(2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine

C16H30N2O — CID 176613091

IUPAC(2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine
SMILESC=C=C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C
InChIInChI=1S/C16H30N2O/c1-8-9-16(17)14(18(6)7)13(10-11(2)3)19-15(16)12(4)5/h9,11-15H,1,10,17H2,2-7H3/t13-,14-,15+,16-/m1/s1
InChIKeyAESIFEVBTCJGFH-LVQVYYBASA-N
MW266.43 g/mol
LogP2.42
Rot. Bonds5

About (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine

(2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine (PubChem CID 176613091) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine.

Molecular Properties

Compound Name(2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine
PubChem CID176613091
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name(2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine
SMILESC=C=C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C
InChIInChI=1S/C16H30N2O/c1-8-9-16(17)14(18(6)7)13(10-11(2)3)19-15(16)12(4)5/h9,11-15H,1,10,17H2,2-7H3/t13-,14-,15+,16-/m1/s1
InChIKeyAESIFEVBTCJGFH-LVQVYYBASA-N
XLogP2.42
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine?
The IUPAC name of (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine (CID 176613091) is (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine.
What is the SMILES notation for (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine?
The canonical SMILES for (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine is C=C=C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C.
What is the InChIKey of (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine?
The InChIKey is AESIFEVBTCJGFH-LVQVYYBASA-N. The full InChI is InChI=1S/C16H30N2O/c1-8-9-16(17)14(18(6)7)13(10-11(2)3)19-15(16)12(4)5/h9,11-15H,1,10,17H2,2-7H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine?
(2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine has a molecular weight of 266.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine is sourced from PubChem (CID 176613091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).