(1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol

C19H29NO2 — CID 100973479

IUPAC(1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol
SMILESCCCc1ccccc1NC[C@@]1(O)[C@H](O)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C19H29NO2/c1-4-7-13-8-5-6-9-15(13)20-12-19(22)16-10-14(11-17(19)21)18(16,2)3/h5-6,8-9,14,16-17,20-22H,4,7,10-12H2,1-3H3/t14-,16-,17+,19-/m0/s1
InChIKeyWPTCMIGYBIRCCK-RMRDIRSESA-N
MW303.45 g/mol
LogP3.21
Rot. Bonds5

About (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol

(1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol (PubChem CID 100973479) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol
PubChem CID100973479
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol
SMILESCCCc1ccccc1NC[C@@]1(O)[C@H](O)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C19H29NO2/c1-4-7-13-8-5-6-9-15(13)20-12-19(22)16-10-14(11-17(19)21)18(16,2)3/h5-6,8-9,14,16-17,20-22H,4,7,10-12H2,1-3H3/t14-,16-,17+,19-/m0/s1
InChIKeyWPTCMIGYBIRCCK-RMRDIRSESA-N
XLogP3.21
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol?
The IUPAC name of (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol (CID 100973479) is (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol?
The canonical SMILES for (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol is CCCc1ccccc1NC[C@@]1(O)[C@H](O)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol?
The InChIKey is WPTCMIGYBIRCCK-RMRDIRSESA-N. The full InChI is InChI=1S/C19H29NO2/c1-4-7-13-8-5-6-9-15(13)20-12-19(22)16-10-14(11-17(19)21)18(16,2)3/h5-6,8-9,14,16-17,20-22H,4,7,10-12H2,1-3H3/t14-,16-,17+,19-/m0/s1.
What are the key properties of (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol?
(1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol has a molecular weight of 303.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-6,6-dimethyl-2-[(2-propylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 100973479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).