N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine

C21H30N2O — CID 10711257

IUPACN,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine
SMILESCN(C)C[C@H]1/C(=N/OCCc2ccccc2)[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]12
InChIInChI=1S/C21H30N2O/c1-23(2)14-20-18-13-19(17-10-6-9-16(17)18)21(20)22-24-12-11-15-7-4-3-5-8-15/h3-5,7-8,16-20H,6,9-14H2,1-2H3/b22-21+/t16-,17+,18-,19+,20-/m1/s1
InChIKeyZZPKXPGHHUKELQ-FULDDDSOSA-N
MW326.48 g/mol
LogP3.85
Rot. Bonds6

About N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine

N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine (PubChem CID 10711257) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine
PubChem CID10711257
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine
SMILESCN(C)C[C@H]1/C(=N/OCCc2ccccc2)[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]12
InChIInChI=1S/C21H30N2O/c1-23(2)14-20-18-13-19(17-10-6-9-16(17)18)21(20)22-24-12-11-15-7-4-3-5-8-15/h3-5,7-8,16-20H,6,9-14H2,1-2H3/b22-21+/t16-,17+,18-,19+,20-/m1/s1
InChIKeyZZPKXPGHHUKELQ-FULDDDSOSA-N
XLogP3.85
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine (CID 10711257) is N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine is CN(C)C[C@H]1/C(=N/OCCc2ccccc2)[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]12.
What is the InChIKey of N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine?
The InChIKey is ZZPKXPGHHUKELQ-FULDDDSOSA-N. The full InChI is InChI=1S/C21H30N2O/c1-23(2)14-20-18-13-19(17-10-6-9-16(17)18)21(20)22-24-12-11-15-7-4-3-5-8-15/h3-5,7-8,16-20H,6,9-14H2,1-2H3/b22-21+/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine?
N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine has a molecular weight of 326.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(1S,2S,6R,7R,8S,9E)-9-(2-phenylethoxyimino)-8-tricyclo[5.2.1.02,6]decanyl]methanamine is sourced from PubChem (CID 10711257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).