1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol

C16H31NO2 — CID 3073289

IUPAC1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol
SMILESCC(C)NCC(O)COC1CC2C(CC1C)C2(C)C
InChIInChI=1S/C16H31NO2/c1-10(2)17-8-12(18)9-19-15-7-14-13(6-11(15)3)16(14,4)5/h10-15,17-18H,6-9H2,1-5H3
InChIKeyLPPPWLNHKNKMEK-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.43
Rot. Bonds6

About 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol

1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol (PubChem CID 3073289) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol
PubChem CID3073289
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol
SMILESCC(C)NCC(O)COC1CC2C(CC1C)C2(C)C
InChIInChI=1S/C16H31NO2/c1-10(2)17-8-12(18)9-19-15-7-14-13(6-11(15)3)16(14,4)5/h10-15,17-18H,6-9H2,1-5H3
InChIKeyLPPPWLNHKNKMEK-UHFFFAOYSA-N
XLogP2.43
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol?
The IUPAC name of 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol (CID 3073289) is 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol.
What is the SMILES notation for 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol?
The canonical SMILES for 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol is CC(C)NCC(O)COC1CC2C(CC1C)C2(C)C.
What is the InChIKey of 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol?
The InChIKey is LPPPWLNHKNKMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-10(2)17-8-12(18)9-19-15-7-14-13(6-11(15)3)16(14,4)5/h10-15,17-18H,6-9H2,1-5H3.
What are the key properties of 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol?
1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol has a molecular weight of 269.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol is sourced from PubChem (CID 3073289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).