(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane

C41H56Cl4N2O3 — CID 157247670

IUPAC(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane
SMILESC.C1CCOC1.COC(=O)N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3.N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3
InChIInChI=1S/C19H23Cl2NO2.C17H21Cl2N.C4H8O.CH4/c1-24-17(23)22-16(13-5-3-2-4-6-13)15-14-7-12-8-18(20,10-14)11-19(15,21)9-12;18-16-7-11-6-13(9-16)14(17(19,8-11)10-16)15(20)12-4-2-1-3-5-12;1-2-4-5-3-1;/h2-6,12,14-16H,7-11H2,1H3,(H,22,23);1-5,11,13-15H,6-10,20H2;1-4H2;1H4/t12-,14?,15+,16-,18-,19-;11-,13?,14+,15-,16-,17-;;/m00../s1
InChIKeyAVYYLZZQJVKDDG-NKRWOCBISA-N
MW766.72 g/mol
LogP10.79
Rot. Bonds5

About (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane

(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane (PubChem CID 157247670) has the molecular formula C41H56Cl4N2O3 and a molecular weight of 766.72 g/mol. Its IUPAC name is (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane.

Molecular Properties

Compound Name(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane
PubChem CID157247670
Molecular FormulaC41H56Cl4N2O3
Molecular Weight766.72 g/mol
Exact Mass764.30
IUPAC Name(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane
SMILESC.C1CCOC1.COC(=O)N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3.N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3
InChIInChI=1S/C19H23Cl2NO2.C17H21Cl2N.C4H8O.CH4/c1-24-17(23)22-16(13-5-3-2-4-6-13)15-14-7-12-8-18(20,10-14)11-19(15,21)9-12;18-16-7-11-6-13(9-16)14(17(19,8-11)10-16)15(20)12-4-2-1-3-5-12;1-2-4-5-3-1;/h2-6,12,14-16H,7-11H2,1H3,(H,22,23);1-5,11,13-15H,6-10,20H2;1-4H2;1H4/t12-,14?,15+,16-,18-,19-;11-,13?,14+,15-,16-,17-;;/m00../s1
InChIKeyAVYYLZZQJVKDDG-NKRWOCBISA-N
XLogP10.79
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.72
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane?
The IUPAC name of (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane (CID 157247670) is (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane.
What is the SMILES notation for (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane?
The canonical SMILES for (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane is C.C1CCOC1.COC(=O)N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3.N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3.
What is the InChIKey of (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane?
The InChIKey is AVYYLZZQJVKDDG-NKRWOCBISA-N. The full InChI is InChI=1S/C19H23Cl2NO2.C17H21Cl2N.C4H8O.CH4/c1-24-17(23)22-16(13-5-3-2-4-6-13)15-14-7-12-8-18(20,10-14)11-19(15,21)9-12;18-16-7-11-6-13(9-16)14(17(19,8-11)10-16)15(20)12-4-2-1-3-5-12;1-2-4-5-3-1;/h2-6,12,14-16H,7-11H2,1H3,(H,22,23);1-5,11,13-15H,6-10,20H2;1-4H2;1H4/t12-,14?,15+,16-,18-,19-;11-,13?,14+,15-,16-,17-;;/m00../s1.
What are the key properties of (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane?
(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane has a molecular weight of 766.72 g/mol, XLogP of 10.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane is sourced from PubChem (CID 157247670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).