(2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol

C16H30N2O2 — CID 177439507

IUPAC(2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol
SMILESCC(C)NC[C@H](O)CO/N=C1/C[C@@H]2[C@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C16H30N2O2/c1-10(2)17-8-12(19)9-20-18-15-7-14-13(6-11(15)3)16(14,4)5/h10-14,17,19H,6-9H2,1-5H3/b18-15-/t11-,12+,13+,14-/m1/s1
InChIKeyGHSWZIUBMCEJFV-VKBHECQESA-N
MW282.43 g/mol
LogP2.42
Rot. Bonds6

About (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol

(2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol (PubChem CID 177439507) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol
PubChem CID177439507
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name(2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol
SMILESCC(C)NC[C@H](O)CO/N=C1/C[C@@H]2[C@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C16H30N2O2/c1-10(2)17-8-12(19)9-20-18-15-7-14-13(6-11(15)3)16(14,4)5/h10-14,17,19H,6-9H2,1-5H3/b18-15-/t11-,12+,13+,14-/m1/s1
InChIKeyGHSWZIUBMCEJFV-VKBHECQESA-N
XLogP2.42
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol with MolForge

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Related Compounds

1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol
CID 5487515
(2R)-1-(tert-butylamino)-3-[[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino]oxypropan-2-ol
CID 129437551
1-(propan-2-ylamino)-3-[(E)-propylideneamino]oxypropan-2-ol
CID 10103956
1-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 172990455
(2S)-1-(propan-2-ylamino)-3-[[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98142702
(2S)-1-(propan-2-ylamino)-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827410
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(2-adamantylideneamino)oxy-3-(tert-butylamino)propan-2-ol
CID 574454
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
CID 8741528
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 24829356
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(propan-2-ylamino)propan-2-ol
CID 60903069

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol?
The IUPAC name of (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol (CID 177439507) is (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol?
The canonical SMILES for (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol is CC(C)NC[C@H](O)CO/N=C1/C[C@@H]2[C@H](C[C@H]1C)C2(C)C.
What is the InChIKey of (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol?
The InChIKey is GHSWZIUBMCEJFV-VKBHECQESA-N. The full InChI is InChI=1S/C16H30N2O2/c1-10(2)17-8-12(19)9-20-18-15-7-14-13(6-11(15)3)16(14,4)5/h10-14,17,19H,6-9H2,1-5H3/b18-15-/t11-,12+,13+,14-/m1/s1.
What are the key properties of (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol?
(2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol has a molecular weight of 282.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol is sourced from PubChem (CID 177439507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).