3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide

C17H29BrN2O — CID 4636026

IUPAC3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide
SMILESCN(C)CCNC(=O)C12CC3(C)CC(C)(CC(Br)(C3)C1)C2
InChIInChI=1S/C17H29BrN2O/c1-14-7-15(2)9-16(8-14,12-17(18,10-14)11-15)13(21)19-5-6-20(3)4/h5-12H2,1-4H3,(H,19,21)
InChIKeyZIEXGWQEHSHNLR-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.18
Rot. Bonds4

About 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide

3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide (PubChem CID 4636026) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide
PubChem CID4636026
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide
SMILESCN(C)CCNC(=O)C12CC3(C)CC(C)(CC(Br)(C3)C1)C2
InChIInChI=1S/C17H29BrN2O/c1-14-7-15(2)9-16(8-14,12-17(18,10-14)11-15)13(21)19-5-6-20(3)4/h5-12H2,1-4H3,(H,19,21)
InChIKeyZIEXGWQEHSHNLR-UHFFFAOYSA-N
XLogP3.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide (CID 4636026) is 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide is CN(C)CCNC(=O)C12CC3(C)CC(C)(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide?
The InChIKey is ZIEXGWQEHSHNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-14-7-15(2)9-16(8-14,12-17(18,10-14)11-15)13(21)19-5-6-20(3)4/h5-12H2,1-4H3,(H,19,21).
What are the key properties of 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide?
3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide has a molecular weight of 357.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(dimethylamino)ethyl]-5,7-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 4636026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).